3aH-benzotriazole

C6H5N3 — CID 14618786

IUPAC3aH-benzotriazole
SMILESC1=CC2=NN=NC2C=C1
InChIInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-5H
InChIKeyUNAGWJBIYCIRMT-UHFFFAOYSA-N
MW119.13 g/mol
LogP1.30
Rot. Bonds

About 3aH-benzotriazole

3aH-benzotriazole (PubChem CID 14618786) has the molecular formula C6H5N3 and a molecular weight of 119.13 g/mol. Its IUPAC name is 3aH-benzotriazole.

Molecular Properties

Compound Name3aH-benzotriazole
PubChem CID14618786
Molecular FormulaC6H5N3
Molecular Weight119.13 g/mol
Exact Mass119.05
IUPAC Name3aH-benzotriazole
SMILESC1=CC2=NN=NC2C=C1
InChIInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-5H
InChIKeyUNAGWJBIYCIRMT-UHFFFAOYSA-N
XLogP1.30
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.13
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3aH-benzotriazole?
The IUPAC name of 3aH-benzotriazole (CID 14618786) is 3aH-benzotriazole.
What is the SMILES notation for 3aH-benzotriazole?
The canonical SMILES for 3aH-benzotriazole is C1=CC2=NN=NC2C=C1.
What is the InChIKey of 3aH-benzotriazole?
The InChIKey is UNAGWJBIYCIRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-5H.
What are the key properties of 3aH-benzotriazole?
3aH-benzotriazole has a molecular weight of 119.13 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3aH-benzotriazole is sourced from PubChem (CID 14618786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).