N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide

C27H25N5O3 — CID 50769046

IUPACN-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
SMILESCCc1ccc(NC(=O)Cn2nc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n3c2=O)cc1
InChIInChI=1S/C27H25N5O3/c1-3-19-12-14-21(15-13-19)28-24(33)17-31-27(35)32-23-7-5-4-6-22(23)25(34)30(26(32)29-31)16-20-10-8-18(2)9-11-20/h4-15H,3,16-17H2,1-2H3,(H,28,33)
InChIKeyBALDYUBMTIVEPI-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.37
Rot. Bonds6

About N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide

N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide (PubChem CID 50769046) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
PubChem CID50769046
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC NameN-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
SMILESCCc1ccc(NC(=O)Cn2nc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n3c2=O)cc1
InChIInChI=1S/C27H25N5O3/c1-3-19-12-14-21(15-13-19)28-24(33)17-31-27(35)32-23-7-5-4-6-22(23)25(34)30(26(32)29-31)16-20-10-8-18(2)9-11-20/h4-15H,3,16-17H2,1-2H3,(H,28,33)
InChIKeyBALDYUBMTIVEPI-UHFFFAOYSA-N
XLogP3.37
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide (CID 50769046) is N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide is CCc1ccc(NC(=O)Cn2nc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n3c2=O)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
The InChIKey is BALDYUBMTIVEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-3-19-12-14-21(15-13-19)28-24(33)17-31-27(35)32-23-7-5-4-6-22(23)25(34)30(26(32)29-31)16-20-10-8-18(2)9-11-20/h4-15H,3,16-17H2,1-2H3,(H,28,33).
What are the key properties of N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide has a molecular weight of 467.53 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide is sourced from PubChem (CID 50769046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).