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

C20H25N5O3S — CID 24576397

IUPAC4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCOC(C)C3)nnc12
InChIInChI=1S/C20H25N5O3S/c1-3-4-9-24-18(27)15-7-5-6-8-16(15)25-19(24)21-22-20(25)29-13-17(26)23-10-11-28-14(2)12-23/h5-8,14H,3-4,9-13H2,1-2H3
InChIKeyGROLWBPYHRBSCN-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.18
Rot. Bonds6

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

4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 24576397) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID24576397
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCOC(C)C3)nnc12
InChIInChI=1S/C20H25N5O3S/c1-3-4-9-24-18(27)15-7-5-6-8-16(15)25-19(24)21-22-20(25)29-13-17(26)23-10-11-28-14(2)12-23/h5-8,14H,3-4,9-13H2,1-2H3
InChIKeyGROLWBPYHRBSCN-UHFFFAOYSA-N
XLogP2.18
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42890147
1-[(4-benzylmorpholin-2-yl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17486728
N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014
4-butyl-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685029
N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7684990
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 24576394
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2705448
4-butyl-1-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17415557
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7257444
N-(2-methylpropyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40552088
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16516989

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 24576397) is 4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCOC(C)C3)nnc12.
What is the InChIKey of 4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is GROLWBPYHRBSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-3-4-9-24-18(27)15-7-5-6-8-16(15)25-19(24)21-22-20(25)29-13-17(26)23-10-11-28-14(2)12-23/h5-8,14H,3-4,9-13H2,1-2H3.
What are the key properties of 4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 415.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 24576397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).