ethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

C11H12N4O2S — CID 715409

IUPACethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C11H12N4O2S/c1-2-17-9(16)7-18-11-13-10(14-15-11)8-3-5-12-6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyMINJJQLXMHRWGN-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.52
Rot. Bonds5

About ethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

ethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 715409) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID715409
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Nameethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C11H12N4O2S/c1-2-17-9(16)7-18-11-13-10(14-15-11)8-3-5-12-6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyMINJJQLXMHRWGN-UHFFFAOYSA-N
XLogP1.52
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 715409) is ethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of ethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is MINJJQLXMHRWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-2-17-9(16)7-18-11-13-10(14-15-11)8-3-5-12-6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15).
What are the key properties of ethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 264.31 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 715409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).