N-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide

C18H17ClN4O2 — CID 10991927

IUPACN-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(C)N1NC(=O)c1ccccc1
InChIInChI=1S/C18H17ClN4O2/c1-12(24)17-20-22(16-10-8-15(19)9-11-16)13(2)23(17)21-18(25)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,21,25)
InChIKeyKQICUKKVLSAFIP-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.06
Rot. Bonds4

About N-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide

N-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide (PubChem CID 10991927) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is N-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide
PubChem CID10991927
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC NameN-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(C)N1NC(=O)c1ccccc1
InChIInChI=1S/C18H17ClN4O2/c1-12(24)17-20-22(16-10-8-15(19)9-11-16)13(2)23(17)21-18(25)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,21,25)
InChIKeyKQICUKKVLSAFIP-UHFFFAOYSA-N
XLogP3.06
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 2716982
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N-[2-(4-chlorophenyl)-4,5-dimethyltriazol-1-ium-1-yl]benzamide
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N-[2-(4-chlorophenyl)-3-methyl-3,4-dihydropyrazol-5-yl]acetamide
CID 15580725
1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone
CID 24827978
N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31839795
1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
CID 40532355
N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide
CID 11068273
1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone
CID 171987615
1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 4186488
methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate
CID 101368177
dimethyl 6-benzoyl-2-(4-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of N-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide (CID 10991927) is N-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for N-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for N-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide is CC(=O)C1=NN(c2ccc(Cl)cc2)C(C)N1NC(=O)c1ccccc1.
What is the InChIKey of N-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide?
The InChIKey is KQICUKKVLSAFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-12(24)17-20-22(16-10-8-15(19)9-11-16)13(2)23(17)21-18(25)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,21,25).
What are the key properties of N-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide?
N-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide has a molecular weight of 356.81 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-2-(4-chlorophenyl)-3-methyl-3H-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 10991927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).