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

C10H8N4 — CID 7537616

IUPAC4-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2
InChIKeyHQLYWHSJALKYOV-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.20
Rot. Bonds2

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

4-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 7537616) has the molecular formula C10H8N4 and a molecular weight of 184.20 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID7537616
Molecular FormulaC10H8N4
Molecular Weight184.20 g/mol
Exact Mass184.07
IUPAC Name4-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2
InChIKeyHQLYWHSJALKYOV-UHFFFAOYSA-N
XLogP1.20
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 4-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 7537616) is 4-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 4-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is HQLYWHSJALKYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2.
What are the key properties of 4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
4-(1,2,4-triazol-1-ylmethyl)benzonitrile has a molecular weight of 184.20 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 7537616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).