methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate

C11H12N4O2S — CID 54960161

IUPACmethyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate
SMILESCOC(=O)C(C)n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C11H12N4O2S/c1-7(10(16)17-2)15-9(13-14-11(15)18)8-4-3-5-12-6-8/h3-7H,1-2H3,(H,14,18)
InChIKeyIJSMKWMWMVDSDQ-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.74
Rot. Bonds3

About methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate

methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate (PubChem CID 54960161) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate
PubChem CID54960161
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Namemethyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate
SMILESCOC(=O)C(C)n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C11H12N4O2S/c1-7(10(16)17-2)15-9(13-14-11(15)18)8-4-3-5-12-6-8/h3-7H,1-2H3,(H,14,18)
InChIKeyIJSMKWMWMVDSDQ-UHFFFAOYSA-N
XLogP1.74
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate?
The IUPAC name of methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate (CID 54960161) is methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate?
The canonical SMILES for methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate is COC(=O)C(C)n1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate?
The InChIKey is IJSMKWMWMVDSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-7(10(16)17-2)15-9(13-14-11(15)18)8-4-3-5-12-6-8/h3-7H,1-2H3,(H,14,18).
What are the key properties of methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate?
methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate has a molecular weight of 264.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate is sourced from PubChem (CID 54960161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).