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

C11H10N4OS — CID 7064020

IUPAC4-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C11H10N4OS/c1-2-14-9(16)7-5-3-4-6-8(7)15-10(14)12-13-11(15)17/h3-6H,2H2,1H3,(H,13,17)
InChIKeyKRGHJDLASPDNFI-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.73
Rot. Bonds1

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

4-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 7064020) has the molecular formula C11H10N4OS and a molecular weight of 246.29 g/mol. Its IUPAC name is 4-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID7064020
Molecular FormulaC11H10N4OS
Molecular Weight246.29 g/mol
Exact Mass246.06
IUPAC Name4-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C11H10N4OS/c1-2-14-9(16)7-5-3-4-6-8(7)15-10(14)12-13-11(15)17/h3-6H,2H2,1H3,(H,13,17)
InChIKeyKRGHJDLASPDNFI-UHFFFAOYSA-N
XLogP1.73
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.73
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-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 7064020) is 4-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(=S)[nH]nc12.
What is the InChIKey of 4-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is KRGHJDLASPDNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c1-2-14-9(16)7-5-3-4-6-8(7)15-10(14)12-13-11(15)17/h3-6H,2H2,1H3,(H,13,17).
What are the key properties of 4-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 246.29 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 7064020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).