6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one

C16H11N3O4S — CID 163358458

IUPAC6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one
SMILESCc1ccc2c(c1)nnn2S(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C16H11N3O4S/c1-10-2-5-14-13(8-10)17-18-19(14)24(21,22)12-4-6-15-11(9-12)3-7-16(20)23-15/h2-9H,1H3
InChIKeyXZOQFOKXWJQTBY-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.08
Rot. Bonds2

About 6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one

6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one (PubChem CID 163358458) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one.

Molecular Properties

Compound Name6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one
PubChem CID163358458
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Name6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one
SMILESCc1ccc2c(c1)nnn2S(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C16H11N3O4S/c1-10-2-5-14-13(8-10)17-18-19(14)24(21,22)12-4-6-15-11(9-12)3-7-16(20)23-15/h2-9H,1H3
InChIKeyXZOQFOKXWJQTBY-UHFFFAOYSA-N
XLogP2.08
TPSA95.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one 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 6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one?
The IUPAC name of 6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one (CID 163358458) is 6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one.
What is the SMILES notation for 6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one?
The canonical SMILES for 6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one is Cc1ccc2c(c1)nnn2S(=O)(=O)c1ccc2oc(=O)ccc2c1.
What is the InChIKey of 6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one?
The InChIKey is XZOQFOKXWJQTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S/c1-10-2-5-14-13(8-10)17-18-19(14)24(21,22)12-4-6-15-11(9-12)3-7-16(20)23-15/h2-9H,1H3.
What are the key properties of 6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one?
6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one has a molecular weight of 341.35 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methylbenzotriazol-1-yl)sulfonylchromen-2-one is sourced from PubChem (CID 163358458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).