1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone

C17H13Cl2N3O — CID 56666169

IUPAC1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1Cl)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H13Cl2N3O/c18-14-7-6-13(15(19)9-14)8-17(23)16-11-22(21-20-16)10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2
InChIKeyPUHFOSJGAZBWLU-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.06
Rot. Bonds5

About 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone

1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone (PubChem CID 56666169) has the molecular formula C17H13Cl2N3O and a molecular weight of 346.22 g/mol. Its IUPAC name is 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone
PubChem CID56666169
Molecular FormulaC17H13Cl2N3O
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1Cl)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H13Cl2N3O/c18-14-7-6-13(15(19)9-14)8-17(23)16-11-22(21-20-16)10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2
InChIKeyPUHFOSJGAZBWLU-UHFFFAOYSA-N
XLogP4.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-(2,5-dichlorophenyl)triazole-4-carboxamide
CID 31701106
1-benzyltriazole-4-carbonyl chloride
CID 87720228
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide
CID 18152200
1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone
CID 116583008
1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 154805457
1-benzyl-N-[(3,4-dichlorophenyl)methyl]-N-methyltriazole-4-carboxamide
CID 18152841
(1-benzyltriazol-4-yl)-piperazin-1-ylmethanone
CID 119402143
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 55135385
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide
CID 31858779

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone (CID 56666169) is 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)cc1Cl)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone?
The InChIKey is PUHFOSJGAZBWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O/c18-14-7-6-13(15(19)9-14)8-17(23)16-11-22(21-20-16)10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2.
What are the key properties of 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone?
1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone has a molecular weight of 346.22 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 56666169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).