ethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate

C15H14N4O2S — CID 2816377

IUPACethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate
SMILESC=CCSc1nc2c(C(=O)OCC)nnn2c2ccccc12
InChIInChI=1S/C15H14N4O2S/c1-3-9-22-14-10-7-5-6-8-11(10)19-13(16-14)12(17-18-19)15(20)21-4-2/h3,5-8H,1,4,9H2,2H3
InChIKeyVMBNCHLCZYNBTK-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.73
Rot. Bonds5

About ethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate

ethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate (PubChem CID 2816377) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is ethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate
PubChem CID2816377
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Nameethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate
SMILESC=CCSc1nc2c(C(=O)OCC)nnn2c2ccccc12
InChIInChI=1S/C15H14N4O2S/c1-3-9-22-14-10-7-5-6-8-11(10)19-13(16-14)12(17-18-19)15(20)21-4-2/h3,5-8H,1,4,9H2,2H3
InChIKeyVMBNCHLCZYNBTK-UHFFFAOYSA-N
XLogP2.73
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate?
The IUPAC name of ethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate (CID 2816377) is ethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate is C=CCSc1nc2c(C(=O)OCC)nnn2c2ccccc12.
What is the InChIKey of ethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate?
The InChIKey is VMBNCHLCZYNBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-3-9-22-14-10-7-5-6-8-11(10)19-13(16-14)12(17-18-19)15(20)21-4-2/h3,5-8H,1,4,9H2,2H3.
What are the key properties of ethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate?
ethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate has a molecular weight of 314.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-prop-2-enylsulfanyltriazolo[1,5-a]quinazoline-3-carboxylate is sourced from PubChem (CID 2816377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).