6-methyl-3aH-benzotriazole

C7H7N3 — CID 20818422

IUPAC6-methyl-3aH-benzotriazole
SMILESCC1=CC2=NN=NC2C=C1
InChIInChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4,6H,1H3
InChIKeyBDTAEIPGSDPVHP-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.69
Rot. Bonds

About 6-methyl-3aH-benzotriazole

6-methyl-3aH-benzotriazole (PubChem CID 20818422) has the molecular formula C7H7N3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 6-methyl-3aH-benzotriazole.

Molecular Properties

Compound Name6-methyl-3aH-benzotriazole
PubChem CID20818422
Molecular FormulaC7H7N3
Molecular Weight133.15 g/mol
Exact Mass133.06
IUPAC Name6-methyl-3aH-benzotriazole
SMILESCC1=CC2=NN=NC2C=C1
InChIInChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4,6H,1H3
InChIKeyBDTAEIPGSDPVHP-UHFFFAOYSA-N
XLogP1.69
TPSA37.08 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 ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3aH-benzotriazole?
The IUPAC name of 6-methyl-3aH-benzotriazole (CID 20818422) is 6-methyl-3aH-benzotriazole.
What is the SMILES notation for 6-methyl-3aH-benzotriazole?
The canonical SMILES for 6-methyl-3aH-benzotriazole is CC1=CC2=NN=NC2C=C1.
What is the InChIKey of 6-methyl-3aH-benzotriazole?
The InChIKey is BDTAEIPGSDPVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4,6H,1H3.
What are the key properties of 6-methyl-3aH-benzotriazole?
6-methyl-3aH-benzotriazole has a molecular weight of 133.15 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3aH-benzotriazole is sourced from PubChem (CID 20818422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).