4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H24N4O2S — CID 7713415

IUPAC4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(S[C@@H]3CCCCC3=O)nnc12
InChIInChI=1S/C20H24N4O2S/c1-13(2)11-12-23-18(26)14-7-3-4-8-15(14)24-19(23)21-22-20(24)27-17-10-6-5-9-16(17)25/h3-4,7-8,13,17H,5-6,9-12H2,1-2H3/t17-/m1/s1
InChIKeyHRFFFVBNZFNMDV-QGZVFWFLSA-N
MW384.51 g/mol
LogP3.69
Rot. Bonds5

About 4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 7713415) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID7713415
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(S[C@@H]3CCCCC3=O)nnc12
InChIInChI=1S/C20H24N4O2S/c1-13(2)11-12-23-18(26)14-7-3-4-8-15(14)24-19(23)21-22-20(24)27-17-10-6-5-9-16(17)25/h3-4,7-8,13,17H,5-6,9-12H2,1-2H3/t17-/m1/s1
InChIKeyHRFFFVBNZFNMDV-QGZVFWFLSA-N
XLogP3.69
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 3876423
N-cyclooctyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41338785
(2R)-N-cyclopentyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257559
N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517530
1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713424
4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7262869
4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713402
3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one
CID 3257790
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7262867
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 46608228
N-(2,6-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517547
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 7713415) is 4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)CCn1c(=O)c2ccccc2n2c(S[C@@H]3CCCCC3=O)nnc12.
What is the InChIKey of 4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is HRFFFVBNZFNMDV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-13(2)11-12-23-18(26)14-7-3-4-8-15(14)24-19(23)21-22-20(24)27-17-10-6-5-9-16(17)25/h3-4,7-8,13,17H,5-6,9-12H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 384.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 7713415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).