ethane;2-methylbenzotriazole

C9H13N3 — CID 54154308

IUPACethane;2-methylbenzotriazole
SMILESCC.Cn1nc2ccccc2n1
InChIInChI=1S/C7H7N3.C2H6/c1-10-8-6-4-2-3-5-7(6)9-10;1-2/h2-5H,1H3;1-2H3
InChIKeyOJYHCRARAPEIRI-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.99
Rot. Bonds

About ethane;2-methylbenzotriazole

ethane;2-methylbenzotriazole (PubChem CID 54154308) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is ethane;2-methylbenzotriazole.

Molecular Properties

Compound Nameethane;2-methylbenzotriazole
PubChem CID54154308
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Nameethane;2-methylbenzotriazole
SMILESCC.Cn1nc2ccccc2n1
InChIInChI=1S/C7H7N3.C2H6/c1-10-8-6-4-2-3-5-7(6)9-10;1-2/h2-5H,1H3;1-2H3
InChIKeyOJYHCRARAPEIRI-UHFFFAOYSA-N
XLogP1.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;2-methylbenzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbenzotriazole?
The IUPAC name of ethane;2-methylbenzotriazole (CID 54154308) is ethane;2-methylbenzotriazole.
What is the SMILES notation for ethane;2-methylbenzotriazole?
The canonical SMILES for ethane;2-methylbenzotriazole is CC.Cn1nc2ccccc2n1.
What is the InChIKey of ethane;2-methylbenzotriazole?
The InChIKey is OJYHCRARAPEIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3.C2H6/c1-10-8-6-4-2-3-5-7(6)9-10;1-2/h2-5H,1H3;1-2H3.
What are the key properties of ethane;2-methylbenzotriazole?
ethane;2-methylbenzotriazole has a molecular weight of 163.22 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbenzotriazole is sourced from PubChem (CID 54154308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).