4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione

C14H11ClF3N5S — CID 998481

IUPAC4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1-c1cccc(Cl)c1
InChIInChI=1S/C14H11ClF3N5S/c1-8-5-11(14(16,17)18)21-22(8)7-12-19-20-13(24)23(12)10-4-2-3-9(15)6-10/h2-6H,7H2,1H3,(H,20,24)
InChIKeyHUUBDBHJKTXAIB-UHFFFAOYSA-N
MW373.79 g/mol
LogP4.16
Rot. Bonds3

About 4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione

4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 998481) has the molecular formula C14H11ClF3N5S and a molecular weight of 373.79 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID998481
Molecular FormulaC14H11ClF3N5S
Molecular Weight373.79 g/mol
Exact Mass373.04
IUPAC Name4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1-c1cccc(Cl)c1
InChIInChI=1S/C14H11ClF3N5S/c1-8-5-11(14(16,17)18)21-22(8)7-12-19-20-13(24)23(12)10-4-2-3-9(15)6-10/h2-6H,7H2,1H3,(H,20,24)
InChIKeyHUUBDBHJKTXAIB-UHFFFAOYSA-N
XLogP4.16
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 998481) is 4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is Cc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HUUBDBHJKTXAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5S/c1-8-5-11(14(16,17)18)21-22(8)7-12-19-20-13(24)23(12)10-4-2-3-9(15)6-10/h2-6H,7H2,1H3,(H,20,24).
What are the key properties of 4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 373.79 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 998481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).