5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide

C14H11N5OS — CID 115488946

IUPAC5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(Oc2ncn(-c3ccccc3)n2)cn1
InChIInChI=1S/C14H11N5OS/c15-13(21)12-7-6-11(8-16-12)20-14-17-9-19(18-14)10-4-2-1-3-5-10/h1-9H,(H2,15,21)
InChIKeyIZIOBFJNIWRCRP-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.09
Rot. Bonds4

About 5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide

5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide (PubChem CID 115488946) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide
PubChem CID115488946
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(Oc2ncn(-c3ccccc3)n2)cn1
InChIInChI=1S/C14H11N5OS/c15-13(21)12-7-6-11(8-16-12)20-14-17-9-19(18-14)10-4-2-1-3-5-10/h1-9H,(H2,15,21)
InChIKeyIZIOBFJNIWRCRP-UHFFFAOYSA-N
XLogP2.09
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.09
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 5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide?
The IUPAC name of 5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide (CID 115488946) is 5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide is NC(=S)c1ccc(Oc2ncn(-c3ccccc3)n2)cn1.
What is the InChIKey of 5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide?
The InChIKey is IZIOBFJNIWRCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS/c15-13(21)12-7-6-11(8-16-12)20-14-17-9-19(18-14)10-4-2-1-3-5-10/h1-9H,(H2,15,21).
What are the key properties of 5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide?
5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide has a molecular weight of 297.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pyridine-2-carbothioamide is sourced from PubChem (CID 115488946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).