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

C12H11FN4OS — CID 50743203

IUPAC7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIInChI=1S/C12H11FN4OS/c1-2-5-16-10(18)8-6-7(13)3-4-9(8)17-11(16)14-15-12(17)19/h3-4,6H,2,5H2,1H3,(H,15,19)
InChIKeyICNXHKBTCLSKNU-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.26
Rot. Bonds2

About 7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 50743203) has the molecular formula C12H11FN4OS and a molecular weight of 278.31 g/mol. Its IUPAC name is 7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID50743203
Molecular FormulaC12H11FN4OS
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC Name7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIInChI=1S/C12H11FN4OS/c1-2-5-16-10(18)8-6-7(13)3-4-9(8)17-11(16)14-15-12(17)19/h3-4,6H,2,5H2,1H3,(H,15,19)
InChIKeyICNXHKBTCLSKNU-UHFFFAOYSA-N
XLogP2.26
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.26
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 7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 50743203) is 7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12.
What is the InChIKey of 7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ICNXHKBTCLSKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4OS/c1-2-5-16-10(18)8-6-7(13)3-4-9(8)17-11(16)14-15-12(17)19/h3-4,6H,2,5H2,1H3,(H,15,19).
What are the key properties of 7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 278.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-propyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 50743203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).