2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide

C19H22N6O2S — CID 7685013

IUPAC2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
SMILESCCCCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)CCC#N)nnc12
InChIInChI=1S/C19H22N6O2S/c1-3-4-12-24-17(27)14-8-5-6-9-15(14)25-18(24)21-22-19(25)28-13-16(26)23(2)11-7-10-20/h5-6,8-9H,3-4,7,11-13H2,1-2H3
InChIKeyCYPOEIJUUYLNAL-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.31
Rot. Bonds8

About 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide

2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 7685013) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID7685013
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
SMILESCCCCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)CCC#N)nnc12
InChIInChI=1S/C19H22N6O2S/c1-3-4-12-24-17(27)14-8-5-6-9-15(14)25-18(24)21-22-19(25)28-13-16(26)23(2)11-7-10-20/h5-6,8-9H,3-4,7,11-13H2,1-2H3
InChIKeyCYPOEIJUUYLNAL-UHFFFAOYSA-N
XLogP2.31
TPSA96.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide with MolForge

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Related Compounds

N-(2-cyanoethyl)-N-methyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40629971
N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide
CID 16517505
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 134037752
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 24576394
N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014
2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 41432650
N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7684990
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16516989
4-butyl-1-[(2-ethoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685066
N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 56509743
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 24522034

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide (CID 7685013) is 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide is CCCCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)CCC#N)nnc12.
What is the InChIKey of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is CYPOEIJUUYLNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-3-4-12-24-17(27)14-8-5-6-9-15(14)25-18(24)21-22-19(25)28-13-16(26)23(2)11-7-10-20/h5-6,8-9H,3-4,7,11-13H2,1-2H3.
What are the key properties of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 398.49 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 7685013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).