EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	PCARSQBZDYOIPU-UHFFFAOYSA-N
Smiles	OC(CN1NCNC1=S)(Cc1ccccc1Cl)C1(Cl)CC1
InChI	InChI=1S/C14H17Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,18,20H,5-9H2,(H,17,21)

InChI Key

PCARSQBZDYOIPU-UHFFFAOYSA-N

Smiles

OC(CN1NCNC1=S)(Cc1ccccc1Cl)C1(Cl)CC1

InChI

InChI=1S/C14H17Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,18,20H,5-9H2,(H,17,21)

Property Name	Value
Molecular Formula	C14H17Cl2N3O1S1
Molecular Weight	345.05
AlogP	2.45
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	47.86
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H17Cl2N3O1S1

Molecular Weight

345.05

AlogP

2.45

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

47.86

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	222408-90-4
NORMAN SUSDAT
PubChem	11121531
ChemSpider	9296660.0

Resources

Reference

CAS NUMBER

222408-90-4

NORMAN SUSDAT

PubChem

11121531

ChemSpider

9296660.0

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-TRIAZOLIDINE-3-THIONE, 2-[2-(1-CHLOROCYCLOPROPYL)-3-(2-CHLOROPHENYL)-2-HYDROXYPROPYL]-

Structure

Physicochemical Descriptors

Cross References