methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

C15H15N5O2S — CID 16653732

IUPACmethyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nc(C)c(-c3ccccc3)c(N)n2n1
InChIInChI=1S/C15H15N5O2S/c1-9-12(10-6-4-3-5-7-10)13(16)20-14(17-9)18-15(19-20)23-8-11(21)22-2/h3-7H,8,16H2,1-2H3
InChIKeyKEDSPGGWVJYSMF-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.95
Rot. Bonds4

About methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 16653732) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID16653732
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Namemethyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nc(C)c(-c3ccccc3)c(N)n2n1
InChIInChI=1S/C15H15N5O2S/c1-9-12(10-6-4-3-5-7-10)13(16)20-14(17-9)18-15(19-20)23-8-11(21)22-2/h3-7H,8,16H2,1-2H3
InChIKeyKEDSPGGWVJYSMF-UHFFFAOYSA-N
XLogP1.95
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (CID 16653732) is methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc2nc(C)c(-c3ccccc3)c(N)n2n1.
What is the InChIKey of methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is KEDSPGGWVJYSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-9-12(10-6-4-3-5-7-10)13(16)20-14(17-9)18-15(19-20)23-8-11(21)22-2/h3-7H,8,16H2,1-2H3.
What are the key properties of methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 329.39 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-amino-5-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 16653732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).