methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C11H12N4O3S — CID 123734384

IUPACmethyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1n[nH]c(-c2cccc(OC)n2)n1
InChIInChI=1S/C11H12N4O3S/c1-17-8-5-3-4-7(12-8)10-13-11(15-14-10)19-6-9(16)18-2/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyJSJOBYBGJSBKHJ-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.14
Rot. Bonds5

About methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 123734384) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID123734384
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Namemethyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1n[nH]c(-c2cccc(OC)n2)n1
InChIInChI=1S/C11H12N4O3S/c1-17-8-5-3-4-7(12-8)10-13-11(15-14-10)19-6-9(16)18-2/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyJSJOBYBGJSBKHJ-UHFFFAOYSA-N
XLogP1.14
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7770670
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7896559
N-[2-(4-methoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667335
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896574
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7896780
N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896522
N-(2,3-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3441907
N-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 7896619
N-[bis(4-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27722406
ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2489563
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 123734384) is methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1n[nH]c(-c2cccc(OC)n2)n1.
What is the InChIKey of methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is JSJOBYBGJSBKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-17-8-5-3-4-7(12-8)10-13-11(15-14-10)19-6-9(16)18-2/h3-5H,6H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 280.31 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(6-methoxy-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 123734384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).