EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20202584

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20202584


InChI Key	BKJMMUUBRUWPPQ-UHFFFAOYSA-N
Smiles	CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)n1cncn1
InChI	InChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3

InChI Key

BKJMMUUBRUWPPQ-UHFFFAOYSA-N

Smiles

CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)n1cncn1

InChI

InChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3

Property Name	Value
Molecular Formula	C17H25N3O2S1
Molecular Weight	335.17
AlogP	3.89
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	64.85
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H25N3O2S1

Molecular Weight

335.17

AlogP

3.89

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

64.85

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	54230-60-3
NORMAN SUSDAT
PubChem	688654
ChemSpider	600068.0

Resources

Reference

CAS NUMBER

54230-60-3

NORMAN SUSDAT

PubChem

688654

ChemSpider

600068.0

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-((2,4,6-TRIS(ISOPROPYL)PHENYL)SULPHONYL)-1H-1,2,4-TRIAZOLE

Structure

Physicochemical Descriptors

Cross References