2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C24H27N5O3 — CID 50774890

IUPAC2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(Cc3ccccc3)nc12
InChIInChI=1S/C24H27N5O3/c1-4-12-27-22(31)19-11-10-18(21(30)25-14-16(2)3)13-20(19)29-23(27)26-28(24(29)32)15-17-8-6-5-7-9-17/h5-11,13,16H,4,12,14-15H2,1-3H3,(H,25,30)
InChIKeyIKEQEKLCYOBWCO-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.65
Rot. Bonds7

About 2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774890) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50774890
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(Cc3ccccc3)nc12
InChIInChI=1S/C24H27N5O3/c1-4-12-27-22(31)19-11-10-18(21(30)25-14-16(2)3)13-20(19)29-23(27)26-28(24(29)32)15-17-8-6-5-7-9-17/h5-11,13,16H,4,12,14-15H2,1-3H3,(H,25,30)
InChIKeyIKEQEKLCYOBWCO-UHFFFAOYSA-N
XLogP2.65
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzyl-2-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775311
4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775332
N-(2-methylpropyl)-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774891
2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775519
2-[2-(4-fluoroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775496
2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775228
2-benzyl-8-chloro-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058788
1,5-dioxo-2-phenacyl-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774752
N-butan-2-yl-4-(3-methylbutyl)-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774925
N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 95053979
4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775272
N-[(2S)-butan-2-yl]-2-[(2-chloro-6-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 92766486

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774890) is 2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(Cc3ccccc3)nc12.
What is the InChIKey of 2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is IKEQEKLCYOBWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-4-12-27-22(31)19-11-10-18(21(30)25-14-16(2)3)13-20(19)29-23(27)26-28(24(29)32)15-17-8-6-5-7-9-17/h5-11,13,16H,4,12,14-15H2,1-3H3,(H,25,30).
What are the key properties of 2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).