4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione

C18H16ClN3S — CID 4155436

IUPAC4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C2CC2c2n[nH]c(=S)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClN3S/c1-11-5-7-12(8-6-11)15-10-16(15)17-20-21-18(23)22(17)14-4-2-3-13(19)9-14/h2-9,15-16H,10H2,1H3,(H,21,23)
InChIKeyXOELQQAHXNBRBG-UHFFFAOYSA-N
MW341.87 g/mol
LogP5.16
Rot. Bonds3

About 4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione

4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4155436) has the molecular formula C18H16ClN3S and a molecular weight of 341.87 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
PubChem CID4155436
Molecular FormulaC18H16ClN3S
Molecular Weight341.87 g/mol
Exact Mass341.08
IUPAC Name4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C2CC2c2n[nH]c(=S)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClN3S/c1-11-5-7-12(8-6-11)15-10-16(15)17-20-21-18(23)22(17)14-4-2-3-13(19)9-14/h2-9,15-16H,10H2,1H3,(H,21,23)
InChIKeyXOELQQAHXNBRBG-UHFFFAOYSA-N
XLogP5.16
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.87
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-chlorophenyl)-4-phenyl-
CID 726096
5-(4-Chloro-phenyl)-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 779368
4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
CID 6546218
4-(4-methylphenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
CID 4744896
3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 4744972
5-benzyl-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 853297
5-(4-tert-Butyl-phenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
CID 667600
5-(4-Chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazole-3-thiol
CID 764328
4-(3-Chlorophenyl)-5-{[(4-methylphenyl)amino]methyl}-1,2,4-triazole-3-thiol
CID 865289
5-((1R,2R)-2-Phenyl-cyclopropyl)-4-p-tolyl-4H-[1,2,4]triazole-3-thiol
CID 6546259
4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951890
4-(2-methylphenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
CID 6546196

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (CID 4155436) is 4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(C2CC2c2n[nH]c(=S)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XOELQQAHXNBRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3S/c1-11-5-7-12(8-6-11)15-10-16(15)17-20-21-18(23)22(17)14-4-2-3-13(19)9-14/h2-9,15-16H,10H2,1H3,(H,21,23).
What are the key properties of 4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 341.87 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4155436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).