1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C13H18N4OS — CID 136637231

IUPAC1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCSc1nnc2[nH]c(=O)c3c(n12)CCCC3
InChIInChI=1S/C13H18N4OS/c1-2-3-8-19-13-16-15-12-14-11(18)9-6-4-5-7-10(9)17(12)13/h2-8H2,1H3,(H,14,15,18)
InChIKeyCADKRIFDFMIMAI-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.19
Rot. Bonds4

About 1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 136637231) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID136637231
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCSc1nnc2[nH]c(=O)c3c(n12)CCCC3
InChIInChI=1S/C13H18N4OS/c1-2-3-8-19-13-16-15-12-14-11(18)9-6-4-5-7-10(9)17(12)13/h2-8H2,1H3,(H,14,15,18)
InChIKeyCADKRIFDFMIMAI-UHFFFAOYSA-N
XLogP2.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 136637229
1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 137253156
1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 136637235
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 136637295
N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 136637263
N-(4-methoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 136637262
N-(2,5-dimethylphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 136637251
N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 136637289
2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617884
5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732099
2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135504848
1-[2-[5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 136637356

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 136637231) is 1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCSc1nnc2[nH]c(=O)c3c(n12)CCCC3.
What is the InChIKey of 1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is CADKRIFDFMIMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-2-3-8-19-13-16-15-12-14-11(18)9-6-4-5-7-10(9)17(12)13/h2-8H2,1H3,(H,14,15,18).
What are the key properties of 1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 278.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 136637231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).