4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile

C16H11ClN4 — CID 23585621

IUPAC4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc(Cl)c2)cc1Cn1cncn1
InChIInChI=1S/C16H11ClN4/c17-16-3-1-2-12(7-16)13-4-5-14(8-18)15(6-13)9-21-11-19-10-20-21/h1-7,10-11H,9H2
InChIKeyNLFREBYMPCWGOO-UHFFFAOYSA-N
MW294.75 g/mol
LogP3.52
Rot. Bonds3

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

4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 23585621) has the molecular formula C16H11ClN4 and a molecular weight of 294.75 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID23585621
Molecular FormulaC16H11ClN4
Molecular Weight294.75 g/mol
Exact Mass294.07
IUPAC Name4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc(Cl)c2)cc1Cn1cncn1
InChIInChI=1S/C16H11ClN4/c17-16-3-1-2-12(7-16)13-4-5-14(8-18)15(6-13)9-21-11-19-10-20-21/h1-7,10-11H,9H2
InChIKeyNLFREBYMPCWGOO-UHFFFAOYSA-N
XLogP3.52
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 23585621) is 4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1ccc(-c2cccc(Cl)c2)cc1Cn1cncn1.
What is the InChIKey of 4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is NLFREBYMPCWGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4/c17-16-3-1-2-12(7-16)13-4-5-14(8-18)15(6-13)9-21-11-19-10-20-21/h1-7,10-11H,9H2.
What are the key properties of 4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile has a molecular weight of 294.75 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 23585621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).