2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone

C15H13N3O — CID 761841

IUPAC2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C15H13N3O/c1-11-6-8-12(9-7-11)15(19)10-18-14-5-3-2-4-13(14)16-17-18/h2-9H,10H2,1H3
InChIKeyZMDHDDQTCHDYQS-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.62
Rot. Bonds3

About 2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone

2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone (PubChem CID 761841) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone
PubChem CID761841
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C15H13N3O/c1-11-6-8-12(9-7-11)15(19)10-18-14-5-3-2-4-13(14)16-17-18/h2-9H,10H2,1H3
InChIKeyZMDHDDQTCHDYQS-UHFFFAOYSA-N
XLogP2.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone (CID 761841) is 2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is ZMDHDDQTCHDYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-11-6-8-12(9-7-11)15(19)10-18-14-5-3-2-4-13(14)16-17-18/h2-9H,10H2,1H3.
What are the key properties of 2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone?
2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 251.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 761841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).