1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone

C24H20ClN3O2 — CID 160921113

IUPAC1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc(Cc2nc(-c3ccc(Cl)cc3)nn2Cc2ccccc2)cc1
InChIInChI=1S/C24H20ClN3O2/c25-21-12-10-20(11-13-21)24-26-23(28(27-24)15-18-4-2-1-3-5-18)14-17-6-8-19(9-7-17)22(30)16-29/h1-13,29H,14-16H2
InChIKeySSASZYGFWWNAIY-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.41
Rot. Bonds7

About 1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone

1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 160921113) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID160921113
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc(Cc2nc(-c3ccc(Cl)cc3)nn2Cc2ccccc2)cc1
InChIInChI=1S/C24H20ClN3O2/c25-21-12-10-20(11-13-21)24-26-23(28(27-24)15-18-4-2-1-3-5-18)14-17-6-8-19(9-7-17)22(30)16-29/h1-13,29H,14-16H2
InChIKeySSASZYGFWWNAIY-UHFFFAOYSA-N
XLogP4.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[4-[(5-benzyltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone
CID 161071002
4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid
CID 82226211
4-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700848
4-[[2-[[4-(2-hydroxyacetyl)phenyl]methyl]tetrazol-5-yl]methyl]benzoic acid
CID 162138087
2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700651
1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone
CID 101014553
[5-amino-1-[[2-(5-benzyl-3-phenyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid;hydrochloride
CID 70249496
benzene;2-hydroxy-1-phenylethanone
CID 174663024
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599
1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 10251306
2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
CID 22627059
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
CID 3637759

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone (CID 160921113) is 1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone is O=C(CO)c1ccc(Cc2nc(-c3ccc(Cl)cc3)nn2Cc2ccccc2)cc1.
What is the InChIKey of 1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is SSASZYGFWWNAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c25-21-12-10-20(11-13-21)24-26-23(28(27-24)15-18-4-2-1-3-5-18)14-17-6-8-19(9-7-17)22(30)16-29/h1-13,29H,14-16H2.
What are the key properties of 1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone?
1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 417.90 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 160921113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).