4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

C18H15FN4S — CID 4803996

IUPAC4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(-c2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C18H15FN4S/c19-16-11-5-4-10-15(16)17-21-22-18(24-13-7-6-12-20)23(17)14-8-2-1-3-9-14/h1-5,8-11H,6-7,13H2
InChIKeyLQPMXUPAMSPRSK-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.47
Rot. Bonds6

About 4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (PubChem CID 4803996) has the molecular formula C18H15FN4S and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
PubChem CID4803996
Molecular FormulaC18H15FN4S
Molecular Weight338.41 g/mol
Exact Mass338.10
IUPAC Name4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(-c2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C18H15FN4S/c19-16-11-5-4-10-15(16)17-21-22-18(24-13-7-6-12-20)23(17)14-8-2-1-3-9-14/h1-5,8-11H,6-7,13H2
InChIKeyLQPMXUPAMSPRSK-UHFFFAOYSA-N
XLogP4.47
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (CID 4803996) is 4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is N#CCCCSc1nnc(-c2ccccc2F)n1-c1ccccc1.
What is the InChIKey of 4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The InChIKey is LQPMXUPAMSPRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4S/c19-16-11-5-4-10-15(16)17-21-22-18(24-13-7-6-12-20)23(17)14-8-2-1-3-9-14/h1-5,8-11H,6-7,13H2.
What are the key properties of 4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile has a molecular weight of 338.41 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 4803996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).