2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide

C25H21N5O4 — CID 50768947

IUPAC2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3n(Cc4ccccc4)c(=O)c4ccccc4n3c2=O)cc1
InChIInChI=1S/C25H21N5O4/c1-34-19-13-11-18(12-14-19)26-22(31)16-29-25(33)30-21-10-6-5-9-20(21)23(32)28(24(30)27-29)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,31)
InChIKeyNBWPSOXMPHSSFB-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.51
Rot. Bonds6

About 2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide

2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide (PubChem CID 50768947) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide
PubChem CID50768947
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC Name2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3n(Cc4ccccc4)c(=O)c4ccccc4n3c2=O)cc1
InChIInChI=1S/C25H21N5O4/c1-34-19-13-11-18(12-14-19)26-22(31)16-29-25(33)30-21-10-6-5-9-20(21)23(32)28(24(30)27-29)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,31)
InChIKeyNBWPSOXMPHSSFB-UHFFFAOYSA-N
XLogP2.51
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 50769046
2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 20879680
2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-cyclohexylacetamide
CID 50768877
N-(4-methoxyphenyl)-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502403
N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 50769067
N-(4-methoxyphenyl)-2-(5-oxotriazolo[1,5-a]quinazolin-4-yl)acetamide
CID 126458404
N-(4-methoxyphenyl)-2-[3-[2-(3-methylphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 15995768
4-benzyl-2-[2-(tert-butylamino)-2-oxoethyl]-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 30849494
2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058723
N-(2,5-difluorophenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 50768813
2-[3-(2-chlorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 42811337
2-[3-(4-chlorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 17027583

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide (CID 50768947) is 2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2nc3n(Cc4ccccc4)c(=O)c4ccccc4n3c2=O)cc1.
What is the InChIKey of 2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide?
The InChIKey is NBWPSOXMPHSSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4/c1-34-19-13-11-18(12-14-19)26-22(31)16-29-25(33)30-21-10-6-5-9-20(21)23(32)28(24(30)27-29)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,31).
What are the key properties of 2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide?
2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 455.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 50768947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).