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

C17H14N4OS — CID 46507106

IUPAC4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(=S)[nH]nc2n1CCc1ccccc1
InChIInChI=1S/C17H14N4OS/c22-15-13-8-4-5-9-14(13)21-16(18-19-17(21)23)20(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,23)
InChIKeyVBEUIVPLCISBPO-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.95
Rot. Bonds3

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

4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 46507106) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID46507106
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(=S)[nH]nc2n1CCc1ccccc1
InChIInChI=1S/C17H14N4OS/c22-15-13-8-4-5-9-14(13)21-16(18-19-17(21)23)20(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,23)
InChIKeyVBEUIVPLCISBPO-UHFFFAOYSA-N
XLogP2.95
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.95
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-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 46507106) is 4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(=S)[nH]nc2n1CCc1ccccc1.
What is the InChIKey of 4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is VBEUIVPLCISBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c22-15-13-8-4-5-9-14(13)21-16(18-19-17(21)23)20(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,23).
What are the key properties of 4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 322.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 46507106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).