EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	OSEYSJXIROSHNU-UHFFFAOYSA-N
Smiles	CN1CN(Cc2ccccc2)CN(Cc2cnc(Cl)s2)C1=N[N+]([O-])=O
InChI	InChI=1S/C15H17ClN6O2S/c1-19-10-20(8-12-5-3-2-4-6-12)11-21(15(19)18-22(23)24)9-13-7-17-14(16)25-13/h2-7H,8-11H2,1H3

InChI Key

OSEYSJXIROSHNU-UHFFFAOYSA-N

Smiles

CN1CN(Cc2ccccc2)CN(Cc2cnc(Cl)s2)C1=N[N+]([O-])=O

InChI

InChI=1S/C15H17ClN6O2S/c1-19-10-20(8-12-5-3-2-4-6-12)11-21(15(19)18-22(23)24)9-13-7-17-14(16)25-13/h2-7H,8-11H2,1H3

Property Name	Value
Molecular Formula	C15H17Cl1N6O2S1
Molecular Weight	380.08
AlogP	2.51
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	78.11
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C15H17Cl1N6O2S1

Molecular Weight

380.08

AlogP

2.51

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

78.11

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	213967-55-6
NORMAN SUSDAT
PubChem	54166798
ChemSpider	9102265.0

Resources

Reference

CAS NUMBER

213967-55-6

NORMAN SUSDAT

PubChem

54166798

ChemSpider

9102265.0

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

1,3,5-TRIAZIN-2(1H)-IMINE, 1-[(2-CHLORO-5-THIAZOLYL)METHYL]TETRAHYDRO-3-METHYL-N-NITRO-5-(PHENYLMETHYL)-

Structure

Physicochemical Descriptors

Cross References