1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone

C16H13Cl2N3O — CID 155535829

IUPAC1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone
SMILESCc1cc2nnn(CC(=O)c3ccc(Cl)c(Cl)c3)c2cc1C
InChIInChI=1S/C16H13Cl2N3O/c1-9-5-14-15(6-10(9)2)21(20-19-14)8-16(22)11-3-4-12(17)13(18)7-11/h3-7H,8H2,1-2H3
InChIKeyDBIGPUHAUQDDPM-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.24
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone

1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone (PubChem CID 155535829) has the molecular formula C16H13Cl2N3O and a molecular weight of 334.21 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone
PubChem CID155535829
Molecular FormulaC16H13Cl2N3O
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone
SMILESCc1cc2nnn(CC(=O)c3ccc(Cl)c(Cl)c3)c2cc1C
InChIInChI=1S/C16H13Cl2N3O/c1-9-5-14-15(6-10(9)2)21(20-19-14)8-16(22)11-3-4-12(17)13(18)7-11/h3-7H,8H2,1-2H3
InChIKeyDBIGPUHAUQDDPM-UHFFFAOYSA-N
XLogP4.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone (CID 155535829) is 1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone is Cc1cc2nnn(CC(=O)c3ccc(Cl)c(Cl)c3)c2cc1C.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone?
The InChIKey is DBIGPUHAUQDDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O/c1-9-5-14-15(6-10(9)2)21(20-19-14)8-16(22)11-3-4-12(17)13(18)7-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone?
1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone has a molecular weight of 334.21 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-(5,6-dimethylbenzotriazol-1-yl)ethanone is sourced from PubChem (CID 155535829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).