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

C18H15ClFN3S — CID 3402738

IUPAC4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C2CC2c2n[nH]c(=S)n2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H15ClFN3S/c1-10-2-4-11(5-3-10)13-9-14(13)17-21-22-18(24)23(17)12-6-7-16(20)15(19)8-12/h2-8,13-14H,9H2,1H3,(H,22,24)
InChIKeyKWTOVCPNYJHNIC-UHFFFAOYSA-N
MW359.86 g/mol
LogP5.30
Rot. Bonds3

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

4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3402738) has the molecular formula C18H15ClFN3S and a molecular weight of 359.86 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
PubChem CID3402738
Molecular FormulaC18H15ClFN3S
Molecular Weight359.86 g/mol
Exact Mass359.07
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C2CC2c2n[nH]c(=S)n2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H15ClFN3S/c1-10-2-4-11(5-3-10)13-9-14(13)17-21-22-18(24)23(17)12-6-7-16(20)15(19)8-12/h2-8,13-14H,9H2,1H3,(H,22,24)
InChIKeyKWTOVCPNYJHNIC-UHFFFAOYSA-N
XLogP5.30
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.86
LogP ≤ 55.30
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-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (CID 3402738) is 4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(C2CC2c2n[nH]c(=S)n2-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KWTOVCPNYJHNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3S/c1-10-2-4-11(5-3-10)13-9-14(13)17-21-22-18(24)23(17)12-6-7-16(20)15(19)8-12/h2-8,13-14H,9H2,1H3,(H,22,24).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 359.86 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3402738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).