1-benzyltriazole

C18H18N6 — CID 141250243

IUPAC1-benzyltriazole
SMILESc1ccc(Cn2ccnn2)cc1.c1ccc(Cn2ccnn2)cc1
InChIInChI=1S/2C9H9N3/c2*1-2-4-9(5-3-1)8-12-7-6-10-11-12/h2*1-7H,8H2
InChIKeyUPLBEFYAKWAGGR-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.65
Rot. Bonds4

About 1-benzyltriazole

1-benzyltriazole (PubChem CID 141250243) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-benzyltriazole.

Molecular Properties

Compound Name1-benzyltriazole
PubChem CID141250243
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name1-benzyltriazole
SMILESc1ccc(Cn2ccnn2)cc1.c1ccc(Cn2ccnn2)cc1
InChIInChI=1S/2C9H9N3/c2*1-2-4-9(5-3-1)8-12-7-6-10-11-12/h2*1-7H,8H2
InChIKeyUPLBEFYAKWAGGR-UHFFFAOYSA-N
XLogP2.65
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyltriazole?
The IUPAC name of 1-benzyltriazole (CID 141250243) is 1-benzyltriazole.
What is the SMILES notation for 1-benzyltriazole?
The canonical SMILES for 1-benzyltriazole is c1ccc(Cn2ccnn2)cc1.c1ccc(Cn2ccnn2)cc1.
What is the InChIKey of 1-benzyltriazole?
The InChIKey is UPLBEFYAKWAGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9N3/c2*1-2-4-9(5-3-1)8-12-7-6-10-11-12/h2*1-7H,8H2.
What are the key properties of 1-benzyltriazole?
1-benzyltriazole has a molecular weight of 318.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyltriazole is sourced from PubChem (CID 141250243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).