3-methyl-3aH-benzotriazole

C7H7N3 — CID 152749361

IUPAC3-methyl-3aH-benzotriazole
SMILESCN1N=NC2=CC=C=CC21
InChIInChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2,4-5,7H,1H3
InChIKeyCKQYFKLZMPCYJH-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.28
Rot. Bonds

About 3-methyl-3aH-benzotriazole

3-methyl-3aH-benzotriazole (PubChem CID 152749361) has the molecular formula C7H7N3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 3-methyl-3aH-benzotriazole.

Molecular Properties

Compound Name3-methyl-3aH-benzotriazole
PubChem CID152749361
Molecular FormulaC7H7N3
Molecular Weight133.15 g/mol
Exact Mass133.06
IUPAC Name3-methyl-3aH-benzotriazole
SMILESCN1N=NC2=CC=C=CC21
InChIInChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2,4-5,7H,1H3
InChIKeyCKQYFKLZMPCYJH-UHFFFAOYSA-N
XLogP1.28
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Fluoro-1-methyl-3a,4-dihydrobenzotriazole
CID 138535173
5,6-Difluoro-1-methyl-3a,4-dihydrobenzotriazole
CID 138535188
3,7-dimethyl-5H-benzotriazol-5-ide;yttrium
CID 59708823
3-Methyl-3a,6-dihydrobenzotriazole
CID 91334646
5-Chloro-3-methyl-3a,6-dihydrobenzotriazole
CID 123730448
5-methyl-1-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydrotriazole
CID 164135006
1-Butan-2-yl-5,6-dihydrobenzotriazole;ethane
CID 165130768
1-Butan-2-yl-5,6-dihydrobenzotriazole
CID 165130769

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3aH-benzotriazole?
The IUPAC name of 3-methyl-3aH-benzotriazole (CID 152749361) is 3-methyl-3aH-benzotriazole.
What is the SMILES notation for 3-methyl-3aH-benzotriazole?
The canonical SMILES for 3-methyl-3aH-benzotriazole is CN1N=NC2=CC=C=CC21.
What is the InChIKey of 3-methyl-3aH-benzotriazole?
The InChIKey is CKQYFKLZMPCYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2,4-5,7H,1H3.
What are the key properties of 3-methyl-3aH-benzotriazole?
3-methyl-3aH-benzotriazole has a molecular weight of 133.15 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3aH-benzotriazole is sourced from PubChem (CID 152749361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).