1-benzyltriazole-4-carbonitrile

C10H8N4 — CID 684588

IUPAC1-benzyltriazole-4-carbonitrile
SMILESN#Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C10H8N4/c11-6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h1-5,8H,7H2
InChIKeyLTZMLSUPKREZNQ-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.20
Rot. Bonds2

About 1-benzyltriazole-4-carbonitrile

1-benzyltriazole-4-carbonitrile (PubChem CID 684588) has the molecular formula C10H8N4 and a molecular weight of 184.20 g/mol. Its IUPAC name is 1-benzyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-benzyltriazole-4-carbonitrile
PubChem CID684588
Molecular FormulaC10H8N4
Molecular Weight184.20 g/mol
Exact Mass184.07
IUPAC Name1-benzyltriazole-4-carbonitrile
SMILESN#Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C10H8N4/c11-6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h1-5,8H,7H2
InChIKeyLTZMLSUPKREZNQ-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 1-benzyltriazole-4-carbonitrile?
The IUPAC name of 1-benzyltriazole-4-carbonitrile (CID 684588) is 1-benzyltriazole-4-carbonitrile.
What is the SMILES notation for 1-benzyltriazole-4-carbonitrile?
The canonical SMILES for 1-benzyltriazole-4-carbonitrile is N#Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyltriazole-4-carbonitrile?
The InChIKey is LTZMLSUPKREZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4/c11-6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h1-5,8H,7H2.
What are the key properties of 1-benzyltriazole-4-carbonitrile?
1-benzyltriazole-4-carbonitrile 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 1-benzyltriazole-4-carbonitrile is sourced from PubChem (CID 684588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).