1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H24N6O2S — CID 27058959

IUPAC1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(Cc4ccccc4)CC3)nnc12
InChIInChI=1S/C23H24N6O2S/c1-26-21(31)18-9-5-6-10-19(18)29-22(26)24-25-23(29)32-16-20(30)28-13-11-27(12-14-28)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
InChIKeyNAGJEQCUNAFOCJ-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.02
Rot. Bonds5

About 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 27058959) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID27058959
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(Cc4ccccc4)CC3)nnc12
InChIInChI=1S/C23H24N6O2S/c1-26-21(31)18-9-5-6-10-19(18)29-22(26)24-25-23(29)32-16-20(30)28-13-11-27(12-14-28)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
InChIKeyNAGJEQCUNAFOCJ-UHFFFAOYSA-N
XLogP2.02
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20881105
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 55441440
1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518805
4-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55311099
4-benzyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 3227880
2-[(4-benzyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 1457718
4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2395854
1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 33016901
1-(5-hydroxypentylsulfanyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60613770
4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2591729
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24618101

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 27058959) is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(Cc4ccccc4)CC3)nnc12.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is NAGJEQCUNAFOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-26-21(31)18-9-5-6-10-19(18)29-22(26)24-25-23(29)32-16-20(30)28-13-11-27(12-14-28)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 448.55 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 27058959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).