ethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate

C9H11N5O2S — CID 601939

IUPACethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)cc2ncnn12
InChIInChI=1S/C9H11N5O2S/c1-2-16-8(15)4-17-9-13-6(10)3-7-11-5-12-14(7)9/h3,5H,2,4,10H2,1H3
InChIKeyMLSQQOIXPMVPAA-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.36
Rot. Bonds4

About ethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate

ethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate (PubChem CID 601939) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is ethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate
PubChem CID601939
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Nameethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)cc2ncnn12
InChIInChI=1S/C9H11N5O2S/c1-2-16-8(15)4-17-9-13-6(10)3-7-11-5-12-14(7)9/h3,5H,2,4,10H2,1H3
InChIKeyMLSQQOIXPMVPAA-UHFFFAOYSA-N
XLogP0.36
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Acetic acid, ((7-amino-(1,2,4)triazolo(1,5-c)pyrimidin-5-yl)thio)-
CID 1500066
Acetamide, 2-((7-amino(1,2,4)triazolo(1,5-c)pyrimidin-5-yl)thio)-N,N-dimethyl-
CID 1491279
Acetamide, 2-((7-amino(1,2,4)triazolo(1,5-c)pyrimidin-5-yl)thio)-
CID 1491850
Acetic acid, ((7-amino-(1,2,4)triazolo(1,5-c)pyrimidin-5-yl)thio)-, methyl ester
CID 1491851
Acetic acid, ((7-amino-(1,2,4)triazolo(1,5-c)pyrimidin-5-yl)thio)-, hydrazide
CID 1491867
Acetamide, 2-((7-amino(1,2,4)triazolo(1,5-c)pyrimidin-5-yl)thio)-N-methyl-
CID 1500068
Acetonitrile, [(7-amino[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)thio]-
CID 3840900
Methyl 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoate
CID 42928927
Ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate
CID 176893500
5-Ethoxy-7-amino-s-triazolo[1,5-c]pyrimidine
CID 15005813
Ethyl 2-{[1-(2-amino-6-methylpyrimidin-4-YL)-1H-1,2,4-triazol-3-YL]sulfanyl}acetate
CID 20895426
[1,2,4]Triazolo[1,5-c]pyrimidin-7-amine, 5-(methylthio)-
CID 1491809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate (CID 601939) is ethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate is CCOC(=O)CSc1nc(N)cc2ncnn12.
What is the InChIKey of ethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate?
The InChIKey is MLSQQOIXPMVPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-2-16-8(15)4-17-9-13-6(10)3-7-11-5-12-14(7)9/h3,5H,2,4,10H2,1H3.
What are the key properties of ethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate?
ethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate has a molecular weight of 253.29 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetate is sourced from PubChem (CID 601939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).