ethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate

C14H13N5O3S — CID 2816376

IUPACethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(SCC(N)=O)c1ccccc12
InChIInChI=1S/C14H13N5O3S/c1-2-22-14(21)11-12-16-13(23-7-10(15)20)8-5-3-4-6-9(8)19(12)18-17-11/h3-6H,2,7H2,1H3,(H2,15,20)
InChIKeyAWYUYIGCBFWNIE-UHFFFAOYSA-N
MW331.36 g/mol
LogP1.03
Rot. Bonds5

About ethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate

ethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate (PubChem CID 2816376) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is ethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate
PubChem CID2816376
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Nameethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(SCC(N)=O)c1ccccc12
InChIInChI=1S/C14H13N5O3S/c1-2-22-14(21)11-12-16-13(23-7-10(15)20)8-5-3-4-6-9(8)19(12)18-17-11/h3-6H,2,7H2,1H3,(H2,15,20)
InChIKeyAWYUYIGCBFWNIE-UHFFFAOYSA-N
XLogP1.03
TPSA112.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate?
The IUPAC name of ethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate (CID 2816376) is ethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate is CCOC(=O)c1nnn2c1nc(SCC(N)=O)c1ccccc12.
What is the InChIKey of ethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate?
The InChIKey is AWYUYIGCBFWNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-2-22-14(21)11-12-16-13(23-7-10(15)20)8-5-3-4-6-9(8)19(12)18-17-11/h3-6H,2,7H2,1H3,(H2,15,20).
What are the key properties of ethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate?
ethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate has a molecular weight of 331.36 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-2-oxoethyl)sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate is sourced from PubChem (CID 2816376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).