1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone

C19H21N5O — CID 2974667

IUPAC1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C19H21N5O/c1-14(25)24-19(21-18(22-24)16-7-5-4-6-8-16)20-13-15-9-11-17(12-10-15)23(2)3/h4-12H,13H2,1-3H3,(H,20,21,22)
InChIKeyOHELOTZZZHQCEL-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.28
Rot. Bonds5

About 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone

1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone (PubChem CID 2974667) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone
PubChem CID2974667
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C19H21N5O/c1-14(25)24-19(21-18(22-24)16-7-5-4-6-8-16)20-13-15-9-11-17(12-10-15)23(2)3/h4-12H,13H2,1-3H3,(H,20,21,22)
InChIKeyOHELOTZZZHQCEL-UHFFFAOYSA-N
XLogP3.28
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)benzyl]-1-(methoxyacetyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 2971828
2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 8502902
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
N-benzyl-3-phenyl-1-propionyl-1H-1,2,4-triazol-5-amine
CID 970657
1-(4-Methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 6473223
2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 844173
1-acetyl-N-(4-fluorobenzyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 970076
N-(2,4-Dimethyl-phenyl)-2-(3,5-diphenyl-[1,2,4]triazol-1-yl)-acetamide
CID 995142
2-(5-Phenyl-2-propionyl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-acetamide
CID 1206494
1-acetyl-N-(4-fluorobenzyl)-3-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
CID 2973030
N-pentan-2-yl-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4835789
N-methyl-5-(methylthio)-N-phenyl-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11221441

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone (CID 2974667) is 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone is CC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone?
The InChIKey is OHELOTZZZHQCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-14(25)24-19(21-18(22-24)16-7-5-4-6-8-16)20-13-15-9-11-17(12-10-15)23(2)3/h4-12H,13H2,1-3H3,(H,20,21,22).
What are the key properties of 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone?
1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone has a molecular weight of 335.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 2974667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).