2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole

C6H13N3 — CID 22524102

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole
SMILESC1CCC2NNNC2C1
InChIInChI=1S/C6H13N3/c1-2-4-6-5(3-1)7-9-8-6/h5-9H,1-4H2
InChIKeyTYBOLKOMSBYBCY-UHFFFAOYSA-N
MW127.19 g/mol
LogP-0.09
Rot. Bonds

About 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole

2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole (PubChem CID 22524102) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole
PubChem CID22524102
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole
SMILESC1CCC2NNNC2C1
InChIInChI=1S/C6H13N3/c1-2-4-6-5(3-1)7-9-8-6/h5-9H,1-4H2
InChIKeyTYBOLKOMSBYBCY-UHFFFAOYSA-N
XLogP-0.09
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole (CID 22524102) is 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole is C1CCC2NNNC2C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole?
The InChIKey is TYBOLKOMSBYBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3/c1-2-4-6-5(3-1)7-9-8-6/h5-9H,1-4H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole?
2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole has a molecular weight of 127.19 g/mol, XLogP of -0.09, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole is sourced from PubChem (CID 22524102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).