N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C23H22ClN5O4 — CID 50775373

IUPACN-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(=O)n(C)c3nn(CC(=O)c4ccc(Cl)cc4)c(=O)n3c2c1
InChIInChI=1S/C23H22ClN5O4/c1-4-13(2)25-20(31)15-7-10-17-18(11-15)29-22(27(3)21(17)32)26-28(23(29)33)12-19(30)14-5-8-16(24)9-6-14/h5-11,13H,4,12H2,1-3H3,(H,25,31)
InChIKeyFRPNSDDTOSHGML-UHFFFAOYSA-N
MW467.91 g/mol
LogP2.41
Rot. Bonds6

About N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775373) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50775373
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC NameN-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(=O)n(C)c3nn(CC(=O)c4ccc(Cl)cc4)c(=O)n3c2c1
InChIInChI=1S/C23H22ClN5O4/c1-4-13(2)25-20(31)15-7-10-17-18(11-15)29-22(27(3)21(17)32)26-28(23(29)33)12-19(30)14-5-8-16(24)9-6-14/h5-11,13H,4,12H2,1-3H3,(H,25,31)
InChIKeyFRPNSDDTOSHGML-UHFFFAOYSA-N
XLogP2.41
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775373) is N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCC(C)NC(=O)c1ccc2c(=O)n(C)c3nn(CC(=O)c4ccc(Cl)cc4)c(=O)n3c2c1.
What is the InChIKey of N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is FRPNSDDTOSHGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-4-13(2)25-20(31)15-7-10-17-18(11-15)29-22(27(3)21(17)32)26-28(23(29)33)12-19(30)14-5-8-16(24)9-6-14/h5-11,13H,4,12H2,1-3H3,(H,25,31).
What are the key properties of N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 467.91 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).