4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione

C17H14N6S2 — CID 2818226

IUPAC4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2n[nH]c(=S)n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H14N6S2/c24-16-20-18-14(22(16)12-7-3-1-4-8-12)11-15-19-21-17(25)23(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,24)(H,21,25)
InChIKeyPWXHHWGVQJHEPU-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.76
Rot. Bonds4

About 4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione

4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2818226) has the molecular formula C17H14N6S2 and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID2818226
Molecular FormulaC17H14N6S2
Molecular Weight366.48 g/mol
Exact Mass366.07
IUPAC Name4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2n[nH]c(=S)n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H14N6S2/c24-16-20-18-14(22(16)12-7-3-1-4-8-12)11-15-19-21-17(25)23(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,24)(H,21,25)
InChIKeyPWXHHWGVQJHEPU-UHFFFAOYSA-N
XLogP3.76
TPSA67.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
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 4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 2818226) is 4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2n[nH]c(=S)n2-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PWXHHWGVQJHEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6S2/c24-16-20-18-14(22(16)12-7-3-1-4-8-12)11-15-19-21-17(25)23(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,24)(H,21,25).
What are the key properties of 4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 366.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2818226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).