ethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate

C15H14N4O3S — CID 2816379

IUPACethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(SCC(C)=O)c1ccccc12
InChIInChI=1S/C15H14N4O3S/c1-3-22-15(21)12-13-16-14(23-8-9(2)20)10-6-4-5-7-11(10)19(13)18-17-12/h4-7H,3,8H2,1-2H3
InChIKeyLCKHAVPIDMGOJU-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.14
Rot. Bonds5

About ethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate

ethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate (PubChem CID 2816379) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is ethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate
PubChem CID2816379
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Nameethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(SCC(C)=O)c1ccccc12
InChIInChI=1S/C15H14N4O3S/c1-3-22-15(21)12-13-16-14(23-8-9(2)20)10-6-4-5-7-11(10)19(13)18-17-12/h4-7H,3,8H2,1-2H3
InChIKeyLCKHAVPIDMGOJU-UHFFFAOYSA-N
XLogP2.14
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate?
The IUPAC name of ethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate (CID 2816379) is ethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate is CCOC(=O)c1nnn2c1nc(SCC(C)=O)c1ccccc12.
What is the InChIKey of ethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate?
The InChIKey is LCKHAVPIDMGOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-3-22-15(21)12-13-16-14(23-8-9(2)20)10-6-4-5-7-11(10)19(13)18-17-12/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate?
ethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate has a molecular weight of 330.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-oxopropylsulfanyl)triazolo[1,5-a]quinazoline-3-carboxylate is sourced from PubChem (CID 2816379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).