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

C14H10ClN3O — CID 677475

IUPAC2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone
SMILESO=C(Cn1nnc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN3O/c15-11-7-5-10(6-8-11)14(19)9-18-13-4-2-1-3-12(13)16-17-18/h1-8H,9H2
InChIKeyMNHUQWLYQCWPDS-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.97
Rot. Bonds3

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

2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone (PubChem CID 677475) has the molecular formula C14H10ClN3O and a molecular weight of 271.71 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone
PubChem CID677475
Molecular FormulaC14H10ClN3O
Molecular Weight271.71 g/mol
Exact Mass271.05
IUPAC Name2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone
SMILESO=C(Cn1nnc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN3O/c15-11-7-5-10(6-8-11)14(19)9-18-13-4-2-1-3-12(13)16-17-18/h1-8H,9H2
InChIKeyMNHUQWLYQCWPDS-UHFFFAOYSA-N
XLogP2.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 52.97
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-chlorophenyl)ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone (CID 677475) is 2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone is O=C(Cn1nnc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone?
The InChIKey is MNHUQWLYQCWPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O/c15-11-7-5-10(6-8-11)14(19)9-18-13-4-2-1-3-12(13)16-17-18/h1-8H,9H2.
What are the key properties of 2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone?
2-(benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone has a molecular weight of 271.71 g/mol, XLogP of 2.97, 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-chlorophenyl)ethanone is sourced from PubChem (CID 677475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).