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

C14H16N4OS — CID 2081016

IUPAC4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C14H16N4OS/c1-2-3-6-9-17-12(19)10-7-4-5-8-11(10)18-13(17)15-16-14(18)20/h4-5,7-8H,2-3,6,9H2,1H3,(H,16,20)
InChIKeyYOCBHSHCCGTRNO-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.90
Rot. Bonds4

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

4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2081016) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2081016
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C14H16N4OS/c1-2-3-6-9-17-12(19)10-7-4-5-8-11(10)18-13(17)15-16-14(18)20/h4-5,7-8H,2-3,6,9H2,1H3,(H,16,20)
InChIKeyYOCBHSHCCGTRNO-UHFFFAOYSA-N
XLogP2.90
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2081016) is 4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12.
What is the InChIKey of 4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is YOCBHSHCCGTRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-2-3-6-9-17-12(19)10-7-4-5-8-11(10)18-13(17)15-16-14(18)20/h4-5,7-8H,2-3,6,9H2,1H3,(H,16,20).
What are the key properties of 4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 288.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2081016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).