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

C22H26N4O3 — CID 70779509

IUPAC2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(Cc2ccccc2)nn(-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C22H26N4O3/c1-4-24(5-2)21(27)16-25-20(15-17-9-7-6-8-10-17)23-26(22(25)28)18-11-13-19(29-3)14-12-18/h6-14H,4-5,15-16H2,1-3H3
InChIKeyXLJWFBWSDRCMKR-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.50
Rot. Bonds8

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

2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide (PubChem CID 70779509) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide
PubChem CID70779509
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(Cc2ccccc2)nn(-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C22H26N4O3/c1-4-24(5-2)21(27)16-25-20(15-17-9-7-6-8-10-17)23-26(22(25)28)18-11-13-19(29-3)14-12-18/h6-14H,4-5,15-16H2,1-3H3
InChIKeyXLJWFBWSDRCMKR-UHFFFAOYSA-N
XLogP2.50
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methyl-N-prop-2-enylacetamide
CID 70769602
2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methylacetamide
CID 70742121
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-ethyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 112817041
N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005238
4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 23661283
5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole
CID 165389898
2-benzyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 1130557
N,N-diethyl-2-[2-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetamide
CID 17005010
(4-benzylphenyl) N,N-diethylcarbamate
CID 22414998
N-benzyl-N-cyclohexyl-2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]acetamide
CID 16995967
N-benzyl-1-(4-methoxyphenyl)-3-phenyl-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3434474

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide (CID 70779509) is 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide is CCN(CC)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,N-diethylacetamide?
The InChIKey is XLJWFBWSDRCMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-4-24(5-2)21(27)16-25-20(15-17-9-7-6-8-10-17)23-26(22(25)28)18-11-13-19(29-3)14-12-18/h6-14H,4-5,15-16H2,1-3H3.
What are the key properties of 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide?
2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide has a molecular weight of 394.48 g/mol, XLogP of 2.50, 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,N-diethylacetamide is sourced from PubChem (CID 70779509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).