1,6-dimethylbenzotriazole

C8H9N3 — CID 4568232

IUPAC1,6-dimethylbenzotriazole
SMILESCc1ccc2nnn(C)c2c1
InChIInChI=1S/C8H9N3/c1-6-3-4-7-8(5-6)11(2)10-9-7/h3-5H,1-2H3
InChIKeySAHZISVGIIHVGN-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.28
Rot. Bonds

About 1,6-dimethylbenzotriazole

1,6-dimethylbenzotriazole (PubChem CID 4568232) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 1,6-dimethylbenzotriazole.

Molecular Properties

Compound Name1,6-dimethylbenzotriazole
PubChem CID4568232
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name1,6-dimethylbenzotriazole
SMILESCc1ccc2nnn(C)c2c1
InChIInChI=1S/C8H9N3/c1-6-3-4-7-8(5-6)11(2)10-9-7/h3-5H,1-2H3
InChIKeySAHZISVGIIHVGN-UHFFFAOYSA-N
XLogP1.28
TPSA30.71 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 ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethylbenzotriazole?
The IUPAC name of 1,6-dimethylbenzotriazole (CID 4568232) is 1,6-dimethylbenzotriazole.
What is the SMILES notation for 1,6-dimethylbenzotriazole?
The canonical SMILES for 1,6-dimethylbenzotriazole is Cc1ccc2nnn(C)c2c1.
What is the InChIKey of 1,6-dimethylbenzotriazole?
The InChIKey is SAHZISVGIIHVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-6-3-4-7-8(5-6)11(2)10-9-7/h3-5H,1-2H3.
What are the key properties of 1,6-dimethylbenzotriazole?
1,6-dimethylbenzotriazole has a molecular weight of 147.18 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 1,6-dimethylbenzotriazole is sourced from PubChem (CID 4568232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).