benzotriazol-1-yl-(3,4-dimethylphenyl)methanone

C15H13N3O — CID 789010

IUPACbenzotriazol-1-yl-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)n2nnc3ccccc32)cc1C
InChIInChI=1S/C15H13N3O/c1-10-7-8-12(9-11(10)2)15(19)18-14-6-4-3-5-13(14)16-17-18/h3-9H,1-2H3
InChIKeyHDPZVZCJFFUDDQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.74
Rot. Bonds1

About benzotriazol-1-yl-(3,4-dimethylphenyl)methanone

benzotriazol-1-yl-(3,4-dimethylphenyl)methanone (PubChem CID 789010) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is benzotriazol-1-yl-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(3,4-dimethylphenyl)methanone
PubChem CID789010
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Namebenzotriazol-1-yl-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)n2nnc3ccccc32)cc1C
InChIInChI=1S/C15H13N3O/c1-10-7-8-12(9-11(10)2)15(19)18-14-6-4-3-5-13(14)16-17-18/h3-9H,1-2H3
InChIKeyHDPZVZCJFFUDDQ-UHFFFAOYSA-N
XLogP2.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzotriazol-1-yl-(3,4-dimethylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzoyl-1H-benzotriazole
CID 570059
1-(4-Fluorobenzoyl)-1H-benzotriazole
CID 785793
MK-5435
CID 15985251
2-(1H-1,2,3-Benzotriazol-1-yl)-1-phenylethan-1-one
CID 761839
Benzotriazole, 1-(4-methyl-3-nitrobenzoyl)-
CID 596243
1-(4-Nitrobenzoyl)-1H-benzotriazole
CID 710799
1-(4-Chlorobenzoyl)-1H-benzotriazole
CID 746939
1-(3-Phenyl-2-propenoyl)-1H-benzotriazole
CID 5338248
1-(4-Bromobenzoyl)-1h-1,2,3-benzotriazole
CID 693001
1H-benzotriazol-1-yl[4-(dimethylamino)phenyl]methanone
CID 694547
2-Benzotriazol-1-yl-1-p-tolyl-ethanone
CID 761841
1-(1-Naphthylcarbonyl)-1H-benzotriazole
CID 685693

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(3,4-dimethylphenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(3,4-dimethylphenyl)methanone (CID 789010) is benzotriazol-1-yl-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(3,4-dimethylphenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)n2nnc3ccccc32)cc1C.
What is the InChIKey of benzotriazol-1-yl-(3,4-dimethylphenyl)methanone?
The InChIKey is HDPZVZCJFFUDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-10-7-8-12(9-11(10)2)15(19)18-14-6-4-3-5-13(14)16-17-18/h3-9H,1-2H3.
What are the key properties of benzotriazol-1-yl-(3,4-dimethylphenyl)methanone?
benzotriazol-1-yl-(3,4-dimethylphenyl)methanone has a molecular weight of 251.29 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 789010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).