(E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide

C15H17ClN4O — CID 66997103

IUPAC(E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(C)C(=O)/C=C/c1nc(-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C15H17ClN4O/c1-10(2)20(3)14(21)8-7-13-17-15(19-18-13)11-5-4-6-12(16)9-11/h4-10H,1-3H3,(H,17,18,19)/b8-7+
InChIKeyFDVFEJBUEGQXRW-BQYQJAHWSA-N
MW304.78 g/mol
LogP3.01
Rot. Bonds4

About (E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide

(E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide (PubChem CID 66997103) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is (E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide
PubChem CID66997103
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name(E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(C)C(=O)/C=C/c1nc(-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C15H17ClN4O/c1-10(2)20(3)14(21)8-7-13-17-15(19-18-13)11-5-4-6-12(16)9-11/h4-10H,1-3H3,(H,17,18,19)/b8-7+
InChIKeyFDVFEJBUEGQXRW-BQYQJAHWSA-N
XLogP3.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chlorophenyl)-5-methyl-1H-1,2,4-triazole
CID 2815832
(3-chloro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 71654171
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-(2-ethylpiperidin-1-YL)ethan-1-one
CID 16030194
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-(2-methylpiperidin-1-YL)ethan-1-one
CID 16030191
(5-chloro-2-fluorophenyl)[4-(5-ethyl-4H-1,2,4-triazol-3-yl)piperidino]methanone
CID 53192353
(5-chloro-2-fluorophenyl)[4-(5-methyl-4H-1,2,4-triazol-3-yl)piperidino]methanone
CID 53192368
(5-Chloro-2-fluorophenyl)[4-(5-cyclopropyl-4H-1,2,4-triazol-3-YL)piperidino]methanone
CID 53192420
(E)-3-(3-chlorophenyl)-N-(5-phenyl-4H-1,2,4-triazol-3-yl)prop-2-enamide
CID 57402682
N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-2-oxopyridine-4-carboxamide
CID 75369484
1-{4-[(5-Phenyl-4H-1,2,4-triazol-3-YL)methyl]piperidin-1-YL}ethan-1-one
CID 110196467
(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide
CID 53385918
(Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-phenylprop-2-enamide
CID 58503667

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide (CID 66997103) is (E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide is CC(C)N(C)C(=O)/C=C/c1nc(-c2cccc(Cl)c2)n[nH]1.
What is the InChIKey of (E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide?
The InChIKey is FDVFEJBUEGQXRW-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-10(2)20(3)14(21)8-7-13-17-15(19-18-13)11-5-4-6-12(16)9-11/h4-10H,1-3H3,(H,17,18,19)/b8-7+.
What are the key properties of (E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide?
(E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide has a molecular weight of 304.78 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 66997103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).