5,6-dimethyl-3aH-benzotriazole

C8H9N3 — CID 152747228

IUPAC5,6-dimethyl-3aH-benzotriazole
SMILESCC1=CC2=NN=NC2C=C1C
InChIInChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4,7H,1-2H3
InChIKeyOFNFSZLPDANRTN-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.08
Rot. Bonds

About 5,6-dimethyl-3aH-benzotriazole

5,6-dimethyl-3aH-benzotriazole (PubChem CID 152747228) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 5,6-dimethyl-3aH-benzotriazole.

Molecular Properties

Compound Name5,6-dimethyl-3aH-benzotriazole
PubChem CID152747228
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name5,6-dimethyl-3aH-benzotriazole
SMILESCC1=CC2=NN=NC2C=C1C
InChIInChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4,7H,1-2H3
InChIKeyOFNFSZLPDANRTN-UHFFFAOYSA-N
XLogP2.08
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2H-indole
CID 58371059
3aH-benzotriazole
CID 14618786
5-methyl-3aH-benzotriazole
CID 20670821
3-methyl-2H-indole
CID 20767131
6-methyl-3aH-benzotriazole
CID 20818422
5-Diazo-2,3-dimethylcyclohexa-1,3-diene
CID 54226095
3,6-dimethyl-3aH-triazolo[1,5-a]pyridin-8-ium
CID 58047087
2,3-dimethyl-7aH-indole
CID 59099535
2-methyl-7aH-indole
CID 68184817
5-ethyl-2H-indole
CID 68254631
5-methyl-2H-indole
CID 89296529
5-methyl-4-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-4H-triazole
CID 89729964

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3aH-benzotriazole?
The IUPAC name of 5,6-dimethyl-3aH-benzotriazole (CID 152747228) is 5,6-dimethyl-3aH-benzotriazole.
What is the SMILES notation for 5,6-dimethyl-3aH-benzotriazole?
The canonical SMILES for 5,6-dimethyl-3aH-benzotriazole is CC1=CC2=NN=NC2C=C1C.
What is the InChIKey of 5,6-dimethyl-3aH-benzotriazole?
The InChIKey is OFNFSZLPDANRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4,7H,1-2H3.
What are the key properties of 5,6-dimethyl-3aH-benzotriazole?
5,6-dimethyl-3aH-benzotriazole has a molecular weight of 147.18 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3aH-benzotriazole is sourced from PubChem (CID 152747228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).