2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone

C27H21N3O — CID 3693710

IUPAC2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone
SMILESCc1ccccc1C(C(=O)c1ccccc1)(c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C27H21N3O/c1-20-12-8-9-17-23(20)27(22-15-6-3-7-16-22,26(31)21-13-4-2-5-14-21)30-25-19-11-10-18-24(25)28-29-30/h2-19H,1H3
InChIKeyKOUPIIYRJQIGAV-UHFFFAOYSA-N
MW403.49 g/mol
LogP5.41
Rot. Bonds5

About 2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone

2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone (PubChem CID 3693710) has the molecular formula C27H21N3O and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone
PubChem CID3693710
Molecular FormulaC27H21N3O
Molecular Weight403.49 g/mol
Exact Mass403.17
IUPAC Name2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone
SMILESCc1ccccc1C(C(=O)c1ccccc1)(c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C27H21N3O/c1-20-12-8-9-17-23(20)27(22-15-6-3-7-16-22,26(31)21-13-4-2-5-14-21)30-25-19-11-10-18-24(25)28-29-30/h2-19H,1H3
InChIKeyKOUPIIYRJQIGAV-UHFFFAOYSA-N
XLogP5.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137
2-(benzotriazol-1-yl)-2-methylpentanoic acid
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CID 10737179
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
2-(benzotriazol-1-yl)-2-carbazol-9-yl-1-phenylethanone
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1-[benzotriazol-1-yl-(4-methylphenyl)-phenylsulfanylmethyl]benzotriazole
CID 3839606
1-(benzotriazol-1-yl)-1-N,1-N,1-N',1-N'-tetramethylethane-1,1-diamine
CID 70885057
1-[2-(benzotriazol-2-yl)propan-2-yl]benzotriazole
CID 4311537
2-(benzotriazol-1-yl)-2,2-difluoroethanol
CID 118312748
N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea
CID 141104139

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone (CID 3693710) is 2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone is Cc1ccccc1C(C(=O)c1ccccc1)(c1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone?
The InChIKey is KOUPIIYRJQIGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O/c1-20-12-8-9-17-23(20)27(22-15-6-3-7-16-22,26(31)21-13-4-2-5-14-21)30-25-19-11-10-18-24(25)28-29-30/h2-19H,1H3.
What are the key properties of 2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone?
2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone has a molecular weight of 403.49 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-2-(2-methylphenyl)-1,2-diphenylethanone is sourced from PubChem (CID 3693710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).