2-benzyltriazole

C9H9N3 — CID 5325467

IUPAC2-benzyltriazole
SMILESc1ccc(Cn2nccn2)cc1
InChIInChI=1S/C9H9N3/c1-2-4-9(5-3-1)8-12-10-6-7-11-12/h1-7H,8H2
InChIKeyRZHLLJGGWPZWHH-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.33
Rot. Bonds2

About 2-benzyltriazole

2-benzyltriazole (PubChem CID 5325467) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-benzyltriazole.

Molecular Properties

Compound Name2-benzyltriazole
PubChem CID5325467
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name2-benzyltriazole
SMILESc1ccc(Cn2nccn2)cc1
InChIInChI=1S/C9H9N3/c1-2-4-9(5-3-1)8-12-10-6-7-11-12/h1-7H,8H2
InChIKeyRZHLLJGGWPZWHH-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 2-benzyltriazole?
The IUPAC name of 2-benzyltriazole (CID 5325467) is 2-benzyltriazole.
What is the SMILES notation for 2-benzyltriazole?
The canonical SMILES for 2-benzyltriazole is c1ccc(Cn2nccn2)cc1.
What is the InChIKey of 2-benzyltriazole?
The InChIKey is RZHLLJGGWPZWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-2-4-9(5-3-1)8-12-10-6-7-11-12/h1-7H,8H2.
What are the key properties of 2-benzyltriazole?
2-benzyltriazole 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 2-benzyltriazole is sourced from PubChem (CID 5325467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).