4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile

C15H15F3N4S — CID 75453494

IUPAC4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCCCn1c(C)nnc1CSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N4S/c1-3-6-22-10(2)20-21-14(22)9-23-12-5-4-11(8-19)13(7-12)15(16,17)18/h4-5,7H,3,6,9H2,1-2H3
InChIKeyNNPNHLMFBDFINH-UHFFFAOYSA-N
MW340.37 g/mol
LogP4.18
Rot. Bonds5

About 4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile

4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 75453494) has the molecular formula C15H15F3N4S and a molecular weight of 340.37 g/mol. Its IUPAC name is 4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
PubChem CID75453494
Molecular FormulaC15H15F3N4S
Molecular Weight340.37 g/mol
Exact Mass340.10
IUPAC Name4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCCCn1c(C)nnc1CSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N4S/c1-3-6-22-10(2)20-21-14(22)9-23-12-5-4-11(8-19)13(7-12)15(16,17)18/h4-5,7H,3,6,9H2,1-2H3
InChIKeyNNPNHLMFBDFINH-UHFFFAOYSA-N
XLogP4.18
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile (CID 75453494) is 4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile is CCCn1c(C)nnc1CSc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NNPNHLMFBDFINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4S/c1-3-6-22-10(2)20-21-14(22)9-23-12-5-4-11(8-19)13(7-12)15(16,17)18/h4-5,7H,3,6,9H2,1-2H3.
What are the key properties of 4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 340.37 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 75453494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).