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

C12H12N4OS — CID 2423905

IUPAC4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C12H12N4OS/c1-2-7-15-10(17)8-5-3-4-6-9(8)16-11(15)13-14-12(16)18/h3-6H,2,7H2,1H3,(H,14,18)
InChIKeyVTEKNXCWZXDPEY-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.12
Rot. Bonds2

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

4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2423905) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2423905
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C12H12N4OS/c1-2-7-15-10(17)8-5-3-4-6-9(8)16-11(15)13-14-12(16)18/h3-6H,2,7H2,1H3,(H,14,18)
InChIKeyVTEKNXCWZXDPEY-UHFFFAOYSA-N
XLogP2.12
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.12
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-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2423905) is 4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12.
What is the InChIKey of 4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is VTEKNXCWZXDPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-2-7-15-10(17)8-5-3-4-6-9(8)16-11(15)13-14-12(16)18/h3-6H,2,7H2,1H3,(H,14,18).
What are the key properties of 4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 260.32 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2423905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).