4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

C13H11N3S2 — CID 963092

IUPAC4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2cccs2)n1-c1ccccc1
InChIInChI=1S/C13H11N3S2/c17-13-15-14-12(9-11-7-4-8-18-11)16(13)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)
InChIKeySKHIDXWELBGNBE-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.58
Rot. Bonds3

About 4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 963092) has the molecular formula C13H11N3S2 and a molecular weight of 273.39 g/mol. Its IUPAC name is 4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID963092
Molecular FormulaC13H11N3S2
Molecular Weight273.39 g/mol
Exact Mass273.04
IUPAC Name4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2cccs2)n1-c1ccccc1
InChIInChI=1S/C13H11N3S2/c17-13-15-14-12(9-11-7-4-8-18-11)16(13)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)
InChIKeySKHIDXWELBGNBE-UHFFFAOYSA-N
XLogP3.58
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 963092) is 4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2cccs2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SKHIDXWELBGNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S2/c17-13-15-14-12(9-11-7-4-8-18-11)16(13)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17).
What are the key properties of 4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 273.39 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 963092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).