3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione

C14H10Cl2N4S — CID 102146310

IUPAC3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Nc2ccccc2Cl)n1-c1ccccc1Cl
InChIInChI=1S/C14H10Cl2N4S/c15-9-5-1-3-7-11(9)17-13-18-19-14(21)20(13)12-8-4-2-6-10(12)16/h1-8H,(H,17,18)(H,19,21)
InChIKeyAORBJHUSXCZRIQ-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.98
Rot. Bonds3

About 3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione

3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 102146310) has the molecular formula C14H10Cl2N4S and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID102146310
Molecular FormulaC14H10Cl2N4S
Molecular Weight337.24 g/mol
Exact Mass336.00
IUPAC Name3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Nc2ccccc2Cl)n1-c1ccccc1Cl
InChIInChI=1S/C14H10Cl2N4S/c15-9-5-1-3-7-11(9)17-13-18-19-14(21)20(13)12-8-4-2-6-10(12)16/h1-8H,(H,17,18)(H,19,21)
InChIKeyAORBJHUSXCZRIQ-UHFFFAOYSA-N
XLogP4.98
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Di-p-chlorophenylthiourea
CID 2798589
N-(2-Chlorophenyl)hydrazinecarbothioamide
CID 717704
5-Anilino-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667525
1-(2-Chlorophenyl)-3-phenyl-2-thiourea
CID 698358
3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 3968995
5-[(2-Chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 696247
1,3-Bis(3-chlorophenyl)thiourea
CID 2731132
1,3-Bis(2-chlorophenyl)-2-thiourea
CID 718337
N-(2,4-dichlorophenyl)-N'-phenylthiourea
CID 800229
N-(2-Chlorophenyl)-N'-(3-chlorophenyl)thiourea
CID 20408971
1-(3-Chlorophenyl)-3-(2,6-dichlorophenyl)thiourea
CID 76321668
1-(2-Chlorophenyl)-3-(2,4-dichlorophenyl)thiourea
CID 976509

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 102146310) is 3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Nc2ccccc2Cl)n1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AORBJHUSXCZRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4S/c15-9-5-1-3-7-11(9)17-13-18-19-14(21)20(13)12-8-4-2-6-10(12)16/h1-8H,(H,17,18)(H,19,21).
What are the key properties of 3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 337.24 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 102146310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).