2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide

C11H13N5O2S — CID 106235797

IUPAC2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide
SMILESNC(=O)COCCn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C11H13N5O2S/c12-9(17)7-18-6-5-16-10(14-15-11(16)19)8-3-1-2-4-13-8/h1-4H,5-7H2,(H2,12,17)(H,15,19)
InChIKeyYHOAGQBSGJOHMV-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.50
Rot. Bonds6

About 2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide

2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide (PubChem CID 106235797) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide
PubChem CID106235797
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide
SMILESNC(=O)COCCn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C11H13N5O2S/c12-9(17)7-18-6-5-16-10(14-15-11(16)19)8-3-1-2-4-13-8/h1-4H,5-7H2,(H2,12,17)(H,15,19)
InChIKeyYHOAGQBSGJOHMV-UHFFFAOYSA-N
XLogP0.50
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide?
The IUPAC name of 2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide (CID 106235797) is 2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide.
What is the SMILES notation for 2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide?
The canonical SMILES for 2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide is NC(=O)COCCn1c(-c2ccccn2)n[nH]c1=S.
What is the InChIKey of 2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide?
The InChIKey is YHOAGQBSGJOHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c12-9(17)7-18-6-5-16-10(14-15-11(16)19)8-3-1-2-4-13-8/h1-4H,5-7H2,(H2,12,17)(H,15,19).
What are the key properties of 2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide?
2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide has a molecular weight of 279.32 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide is sourced from PubChem (CID 106235797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).