EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	69BLQ3QLT8
EPA CompTox	DTXSID60225818

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

69BLQ3QLT8

EPA CompTox

DTXSID60225818


InChI Key	SEHQVBVJJRRRSG-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cn[nH]c1=O
InChI	InChI=1S/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25)

InChI Key

SEHQVBVJJRRRSG-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cn[nH]c1=O

InChI

InChI=1S/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25)

Property Name	Value
Molecular Formula	C19H21N5O2
Molecular Weight	351.17
AlogP	2.31
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	66.65
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H21N5O2

Molecular Weight

351.17

AlogP

2.31

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

66.65

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	74853-07-9
NORMAN SUSDAT
FDA SRS	69BLQ3QLT8
PubChem	4246597
ChemSpider	3454785.0

Resources

Reference

CAS NUMBER

74853-07-9

NORMAN SUSDAT

FDA SRS

69BLQ3QLT8

PubChem

4246597

ChemSpider

3454785.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,4-DIHYDRO-4-(4-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)PHENYL)-3H-1,2,4-TRIAZOL-3-ONE

Structure

Physicochemical Descriptors

Cross References