4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C13H14N4OS — CID 2120114

IUPAC4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C13H14N4OS/c1-2-3-8-16-11(18)9-6-4-5-7-10(9)17-12(16)14-15-13(17)19/h4-7H,2-3,8H2,1H3,(H,15,19)
InChIKeyNURBAHNZLYZFMA-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.51
Rot. Bonds3

About 4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2120114) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2120114
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C13H14N4OS/c1-2-3-8-16-11(18)9-6-4-5-7-10(9)17-12(16)14-15-13(17)19/h4-7H,2-3,8H2,1H3,(H,15,19)
InChIKeyNURBAHNZLYZFMA-UHFFFAOYSA-N
XLogP2.51
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2120114) is 4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12.
What is the InChIKey of 4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is NURBAHNZLYZFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-2-3-8-16-11(18)9-6-4-5-7-10(9)17-12(16)14-15-13(17)19/h4-7H,2-3,8H2,1H3,(H,15,19).
What are the key properties of 4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 274.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2120114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).