3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile

C16H11FN4 — CID 45141158

IUPAC3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(Cn2cncn2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C16H11FN4/c17-16-3-1-14(2-4-16)15-6-12(8-18)5-13(7-15)9-21-11-19-10-20-21/h1-7,10-11H,9H2
InChIKeyBWJDKVHWCIEYMO-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.00
Rot. Bonds3

About 3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile

3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 45141158) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID45141158
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(Cn2cncn2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C16H11FN4/c17-16-3-1-14(2-4-16)15-6-12(8-18)5-13(7-15)9-21-11-19-10-20-21/h1-7,10-11H,9H2
InChIKeyBWJDKVHWCIEYMO-UHFFFAOYSA-N
XLogP3.00
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 45141158) is 3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1cc(Cn2cncn2)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is BWJDKVHWCIEYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4/c17-16-3-1-14(2-4-16)15-6-12(8-18)5-13(7-15)9-21-11-19-10-20-21/h1-7,10-11H,9H2.
What are the key properties of 3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile has a molecular weight of 278.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 45141158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).