2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide

C8H8N6O2S — CID 142921709

IUPAC2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide
SMILESO=C(COc1n[nH]c(-c2ccncn2)n1)NS
InChIInChI=1S/C8H8N6O2S/c15-6(14-17)3-16-8-11-7(12-13-8)5-1-2-9-4-10-5/h1-2,4,17H,3H2,(H,14,15)(H,11,12,13)
InChIKeyTXVKJYKIOCVBDQ-UHFFFAOYSA-N
MW252.26 g/mol
LogP-0.40
Rot. Bonds4

About 2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide

2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide (PubChem CID 142921709) has the molecular formula C8H8N6O2S and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide.

Molecular Properties

Compound Name2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide
PubChem CID142921709
Molecular FormulaC8H8N6O2S
Molecular Weight252.26 g/mol
Exact Mass252.04
IUPAC Name2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide
SMILESO=C(COc1n[nH]c(-c2ccncn2)n1)NS
InChIInChI=1S/C8H8N6O2S/c15-6(14-17)3-16-8-11-7(12-13-8)5-1-2-9-4-10-5/h1-2,4,17H,3H2,(H,14,15)(H,11,12,13)
InChIKeyTXVKJYKIOCVBDQ-UHFFFAOYSA-N
XLogP-0.40
TPSA105.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide?
The IUPAC name of 2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide (CID 142921709) is 2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide.
What is the SMILES notation for 2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide?
The canonical SMILES for 2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide is O=C(COc1n[nH]c(-c2ccncn2)n1)NS.
What is the InChIKey of 2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide?
The InChIKey is TXVKJYKIOCVBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O2S/c15-6(14-17)3-16-8-11-7(12-13-8)5-1-2-9-4-10-5/h1-2,4,17H,3H2,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide?
2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide has a molecular weight of 252.26 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyrimidin-4-yl-1H-1,2,4-triazol-3-yl)oxy]-N-sulfanylacetamide is sourced from PubChem (CID 142921709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).