4-benzyl-1,2,4-triazole

C9H9N3 — CID 2322494

IUPAC4-benzyl-1,2,4-triazole
SMILESc1ccc(Cn2cnnc2)cc1
InChIInChI=1S/C9H9N3/c1-2-4-9(5-3-1)6-12-7-10-11-8-12/h1-5,7-8H,6H2
InChIKeyKDKOUILSLKTPNI-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.33
Rot. Bonds2

About 4-benzyl-1,2,4-triazole

4-benzyl-1,2,4-triazole (PubChem CID 2322494) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 4-benzyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-1,2,4-triazole
PubChem CID2322494
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name4-benzyl-1,2,4-triazole
SMILESc1ccc(Cn2cnnc2)cc1
InChIInChI=1S/C9H9N3/c1-2-4-9(5-3-1)6-12-7-10-11-8-12/h1-5,7-8H,6H2
InChIKeyKDKOUILSLKTPNI-UHFFFAOYSA-N
XLogP1.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-1,2,4-triazole (CID 2322494) is 4-benzyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-1,2,4-triazole is c1ccc(Cn2cnnc2)cc1.
What is the InChIKey of 4-benzyl-1,2,4-triazole?
The InChIKey is KDKOUILSLKTPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-2-4-9(5-3-1)6-12-7-10-11-8-12/h1-5,7-8H,6H2.
What are the key properties of 4-benzyl-1,2,4-triazole?
4-benzyl-1,2,4-triazole has a molecular weight of 159.19 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,2,4-triazole is sourced from PubChem (CID 2322494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).