3-methyl-3a,6-dihydrobenzotriazole

C7H9N3 — CID 91334646

IUPAC3-methyl-3a,6-dihydrobenzotriazole
SMILESCN1N=NC2=CCC=CC21
InChIInChI=1S/C7H9N3/c1-10-7-5-3-2-4-6(7)8-9-10/h3-5,7H,2H2,1H3
InChIKeyFIKMZAXAOVUIHG-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.51
Rot. Bonds

About 3-methyl-3a,6-dihydrobenzotriazole

3-methyl-3a,6-dihydrobenzotriazole (PubChem CID 91334646) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 3-methyl-3a,6-dihydrobenzotriazole.

Molecular Properties

Compound Name3-methyl-3a,6-dihydrobenzotriazole
PubChem CID91334646
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name3-methyl-3a,6-dihydrobenzotriazole
SMILESCN1N=NC2=CCC=CC21
InChIInChI=1S/C7H9N3/c1-10-7-5-3-2-4-6(7)8-9-10/h3-5,7H,2H2,1H3
InChIKeyFIKMZAXAOVUIHG-UHFFFAOYSA-N
XLogP1.51
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-1-methyl-3a,4-dihydrobenzotriazole
CID 138535173
1,2,3,5-tetramethyl-3H-pyrazole
CID 21766394
(5E)-4-[(E)-but-1-enyl]-3-methyl-5-(2-methylpropylidene)-4H-triazole
CID 91467666
5-Chloro-3-methyl-3a,6-dihydrobenzotriazole
CID 123730448
3-ethenyl-1,2,5-trimethyl-3H-pyrazole
CID 143644506
3,4,6-trimethyl-4H-triazine
CID 144466045
3-methyl-3aH-benzotriazole
CID 152749361
5-methyl-1-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydrotriazole
CID 164135006

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3a,6-dihydrobenzotriazole?
The IUPAC name of 3-methyl-3a,6-dihydrobenzotriazole (CID 91334646) is 3-methyl-3a,6-dihydrobenzotriazole.
What is the SMILES notation for 3-methyl-3a,6-dihydrobenzotriazole?
The canonical SMILES for 3-methyl-3a,6-dihydrobenzotriazole is CN1N=NC2=CCC=CC21.
What is the InChIKey of 3-methyl-3a,6-dihydrobenzotriazole?
The InChIKey is FIKMZAXAOVUIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-10-7-5-3-2-4-6(7)8-9-10/h3-5,7H,2H2,1H3.
What are the key properties of 3-methyl-3a,6-dihydrobenzotriazole?
3-methyl-3a,6-dihydrobenzotriazole has a molecular weight of 135.17 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3a,6-dihydrobenzotriazole is sourced from PubChem (CID 91334646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).