2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide

C22H24N4O3 — CID 70769602

IUPAC2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide
SMILESC=CCN(C)C(=O)Cn1c(Cc2ccccc2)nn(-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C22H24N4O3/c1-4-14-24(2)21(27)16-25-20(15-17-8-6-5-7-9-17)23-26(22(25)28)18-10-12-19(29-3)13-11-18/h4-13H,1,14-16H2,2-3H3
InChIKeyXPRPOXWKYPPYSI-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.28
Rot. Bonds8

About 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide

2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide (PubChem CID 70769602) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide
PubChem CID70769602
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide
SMILESC=CCN(C)C(=O)Cn1c(Cc2ccccc2)nn(-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C22H24N4O3/c1-4-14-24(2)21(27)16-25-20(15-17-8-6-5-7-9-17)23-26(22(25)28)18-10-12-19(29-3)13-11-18/h4-13H,1,14-16H2,2-3H3
InChIKeyXPRPOXWKYPPYSI-UHFFFAOYSA-N
XLogP2.28
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 70735485
2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide
CID 70779509
2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methylacetamide
CID 70742121
5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole
CID 165389898
2-(2-benzyl-1,3-thiazol-4-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
CID 55917442
N-benzyl-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 6619574
N,4-dibenzyl-2-(3-methoxyphenyl)-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005416
4-(3,5-dimethylpyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylbenzamide
CID 55918590
3-(4-methoxyphenyl)-N-phenyl-N-prop-2-enylpropanamide
CID 52564357
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-methylacetamide
CID 55327246
N-benzyl-N-methyl-2-[2-[(4-phenylphenyl)methyl]benzimidazol-1-yl]acetamide
CID 16987485
N-benzyl-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 83283616

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide (CID 70769602) is 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide is C=CCN(C)C(=O)Cn1c(Cc2ccccc2)nn(-c2ccc(OC)cc2)c1=O.
What is the InChIKey of 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide?
The InChIKey is XPRPOXWKYPPYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-4-14-24(2)21(27)16-25-20(15-17-8-6-5-7-9-17)23-26(22(25)28)18-10-12-19(29-3)13-11-18/h4-13H,1,14-16H2,2-3H3.
What are the key properties of 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide?
2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide has a molecular weight of 392.46 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methyl-N-prop-2-enylacetamide is sourced from PubChem (CID 70769602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).