benzotriazol-1-yl-(4-chlorophenyl)methanone

C13H8ClN3O — CID 746939

IUPACbenzotriazol-1-yl-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)n1nnc2ccccc21
InChIInChI=1S/C13H8ClN3O/c14-10-7-5-9(6-8-10)13(18)17-12-4-2-1-3-11(12)15-16-17/h1-8H
InChIKeyBLJBQVQHDXUDTE-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.77
Rot. Bonds1

About benzotriazol-1-yl-(4-chlorophenyl)methanone

benzotriazol-1-yl-(4-chlorophenyl)methanone (PubChem CID 746939) has the molecular formula C13H8ClN3O and a molecular weight of 257.68 g/mol. Its IUPAC name is benzotriazol-1-yl-(4-chlorophenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(4-chlorophenyl)methanone
PubChem CID746939
Molecular FormulaC13H8ClN3O
Molecular Weight257.68 g/mol
Exact Mass257.04
IUPAC Namebenzotriazol-1-yl-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)n1nnc2ccccc21
InChIInChI=1S/C13H8ClN3O/c14-10-7-5-9(6-8-10)13(18)17-12-4-2-1-3-11(12)15-16-17/h1-8H
InChIKeyBLJBQVQHDXUDTE-UHFFFAOYSA-N
XLogP2.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzoyl-1H-benzotriazole
CID 570059
Itsa-1
CID 771910
1-(4-Fluorobenzoyl)-1H-benzotriazole
CID 785793
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-(4-chlorophenyl)ethanone
CID 677475
1-(1-Naphthylcarbonyl)-1H-benzotriazole
CID 685693
1-(4-Methylbenzoyl)-1H-benzotriazole
CID 827004
1-(3-methylbenzoyl)-1H-1,2,3-benzotriazole
CID 834536
1-(3-fluorobenzoyl)-1H-1,2,3-benzotriazole
CID 807814
N-[4-(benzotriazole-1-carbonyl)phenyl]butanamide
CID 2201551

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(4-chlorophenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(4-chlorophenyl)methanone (CID 746939) is benzotriazol-1-yl-(4-chlorophenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(4-chlorophenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(4-chlorophenyl)methanone?
The InChIKey is BLJBQVQHDXUDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O/c14-10-7-5-9(6-8-10)13(18)17-12-4-2-1-3-11(12)15-16-17/h1-8H.
What are the key properties of benzotriazol-1-yl-(4-chlorophenyl)methanone?
benzotriazol-1-yl-(4-chlorophenyl)methanone has a molecular weight of 257.68 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(4-chlorophenyl)methanone is sourced from PubChem (CID 746939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).