1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone

C19H20N4O3 — CID 5137673

IUPAC1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(-c2ccc(OC)cc2)nc1NCc1ccccc1
InChIInChI=1S/C19H20N4O3/c1-25-13-17(24)23-19(20-12-14-6-4-3-5-7-14)21-18(22-23)15-8-10-16(26-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,20,21,22)
InChIKeyKEEVIEJKZYGGJY-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.85
Rot. Bonds7

About 1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone

1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone (PubChem CID 5137673) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
PubChem CID5137673
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(-c2ccc(OC)cc2)nc1NCc1ccccc1
InChIInChI=1S/C19H20N4O3/c1-25-13-17(24)23-19(20-12-14-6-4-3-5-7-14)21-18(22-23)15-8-10-16(26-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,20,21,22)
InChIKeyKEEVIEJKZYGGJY-UHFFFAOYSA-N
XLogP2.85
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone 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

1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone
CID 3963784
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 4041763
1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone
CID 1258302
(2-methoxyphenyl)-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 4029846
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 2972630
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 1294985
2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
CID 3891807
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 2975793
[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 22332266
1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one
CID 3458743
3-(4-methoxyphenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 4675725

Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone (CID 5137673) is 1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone is COCC(=O)n1nc(-c2ccc(OC)cc2)nc1NCc1ccccc1.
What is the InChIKey of 1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone?
The InChIKey is KEEVIEJKZYGGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-25-13-17(24)23-19(20-12-14-6-4-3-5-7-14)21-18(22-23)15-8-10-16(26-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone?
1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone has a molecular weight of 352.39 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone is sourced from PubChem (CID 5137673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).