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

C17H13Cl2N3S — CID 4748346

IUPAC4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2N3S/c18-11-3-1-10(2-4-11)14-9-15(14)16-20-21-17(23)22(16)13-7-5-12(19)6-8-13/h1-8,14-15H,9H2,(H,21,23)
InChIKeyLYPXCTPZMMXXAV-UHFFFAOYSA-N
MW362.29 g/mol
LogP5.51
Rot. Bonds3

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

4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4748346) has the molecular formula C17H13Cl2N3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
PubChem CID4748346
Molecular FormulaC17H13Cl2N3S
Molecular Weight362.29 g/mol
Exact Mass361.02
IUPAC Name4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2N3S/c18-11-3-1-10(2-4-11)14-9-15(14)16-20-21-17(23)22(16)13-7-5-12(19)6-8-13/h1-8,14-15H,9H2,(H,21,23)
InChIKeyLYPXCTPZMMXXAV-UHFFFAOYSA-N
XLogP5.51
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (CID 4748346) is 4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is LYPXCTPZMMXXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3S/c18-11-3-1-10(2-4-11)14-9-15(14)16-20-21-17(23)22(16)13-7-5-12(19)6-8-13/h1-8,14-15H,9H2,(H,21,23).
What are the key properties of 4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 362.29 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[2-(4-chlorophenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4748346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).