6,7-dihydro-3aH-benzotriazole

C6H7N3 — CID 58014732

IUPAC6,7-dihydro-3aH-benzotriazole
SMILESC1=CC2N=NN=C2CC1
InChIInChI=1S/C6H7N3/c1-2-4-6-5(3-1)7-9-8-6/h1,3,5H,2,4H2
InChIKeyBCFOSQOMDBJRPB-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.53
Rot. Bonds

About 6,7-dihydro-3aH-benzotriazole

6,7-dihydro-3aH-benzotriazole (PubChem CID 58014732) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 6,7-dihydro-3aH-benzotriazole.

Molecular Properties

Compound Name6,7-dihydro-3aH-benzotriazole
PubChem CID58014732
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name6,7-dihydro-3aH-benzotriazole
SMILESC1=CC2N=NN=C2CC1
InChIInChI=1S/C6H7N3/c1-2-4-6-5(3-1)7-9-8-6/h1,3,5H,2,4H2
InChIKeyBCFOSQOMDBJRPB-UHFFFAOYSA-N
XLogP1.53
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-3aH-benzotriazole?
The IUPAC name of 6,7-dihydro-3aH-benzotriazole (CID 58014732) is 6,7-dihydro-3aH-benzotriazole.
What is the SMILES notation for 6,7-dihydro-3aH-benzotriazole?
The canonical SMILES for 6,7-dihydro-3aH-benzotriazole is C1=CC2N=NN=C2CC1.
What is the InChIKey of 6,7-dihydro-3aH-benzotriazole?
The InChIKey is BCFOSQOMDBJRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3/c1-2-4-6-5(3-1)7-9-8-6/h1,3,5H,2,4H2.
What are the key properties of 6,7-dihydro-3aH-benzotriazole?
6,7-dihydro-3aH-benzotriazole has a molecular weight of 121.14 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-3aH-benzotriazole is sourced from PubChem (CID 58014732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).