4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C14H16N4OS — CID 2120341

IUPAC4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C14H16N4OS/c1-9(2)7-8-17-12(19)10-5-3-4-6-11(10)18-13(17)15-16-14(18)20/h3-6,9H,7-8H2,1-2H3,(H,16,20)
InChIKeyCDNKKHCCJLPULM-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.75
Rot. Bonds3

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

4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2120341) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2120341
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C14H16N4OS/c1-9(2)7-8-17-12(19)10-5-3-4-6-11(10)18-13(17)15-16-14(18)20/h3-6,9H,7-8H2,1-2H3,(H,16,20)
InChIKeyCDNKKHCCJLPULM-UHFFFAOYSA-N
XLogP2.75
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.75
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-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2120341) is 4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)CCn1c(=O)c2ccccc2n2c(=S)[nH]nc12.
What is the InChIKey of 4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is CDNKKHCCJLPULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-9(2)7-8-17-12(19)10-5-3-4-6-11(10)18-13(17)15-16-14(18)20/h3-6,9H,7-8H2,1-2H3,(H,16,20).
What are the key properties of 4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 288.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2120341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).