methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate

C14H11ClN4O3S — CID 17147889

IUPACmethyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nc(-c3ccccc3Cl)cc(=O)n2[nH]1
InChIInChI=1S/C14H11ClN4O3S/c1-22-12(21)7-23-14-17-13-16-10(6-11(20)19(13)18-14)8-4-2-3-5-9(8)15/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeySKKSFPZJMAAIQH-UHFFFAOYSA-N
MW350.79 g/mol
LogP2.00
Rot. Bonds4

About methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate

methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 17147889) has the molecular formula C14H11ClN4O3S and a molecular weight of 350.79 g/mol. Its IUPAC name is methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID17147889
Molecular FormulaC14H11ClN4O3S
Molecular Weight350.79 g/mol
Exact Mass350.02
IUPAC Namemethyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nc(-c3ccccc3Cl)cc(=O)n2[nH]1
InChIInChI=1S/C14H11ClN4O3S/c1-22-12(21)7-23-14-17-13-16-10(6-11(20)19(13)18-14)8-4-2-3-5-9(8)15/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeySKKSFPZJMAAIQH-UHFFFAOYSA-N
XLogP2.00
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[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-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate (CID 17147889) is methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2nc(-c3ccccc3Cl)cc(=O)n2[nH]1.
What is the InChIKey of methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is SKKSFPZJMAAIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3S/c1-22-12(21)7-23-14-17-13-16-10(6-11(20)19(13)18-14)8-4-2-3-5-9(8)15/h2-6H,7H2,1H3,(H,16,17,18).
What are the key properties of methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 350.79 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-chlorophenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 17147889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).