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

C14H16N6S2 — CID 57386483

IUPAC4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cccc(-c3n[nH]c(=S)n3CC)c2)n[nH]c1=S
InChIInChI=1S/C14H16N6S2/c1-3-19-11(15-17-13(19)21)9-6-5-7-10(8-9)12-16-18-14(22)20(12)4-2/h5-8H,3-4H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyOFOAYFIHLYSGGQ-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.57
Rot. Bonds4

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

4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 57386483) has the molecular formula C14H16N6S2 and a molecular weight of 332.46 g/mol. Its IUPAC name is 4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID57386483
Molecular FormulaC14H16N6S2
Molecular Weight332.46 g/mol
Exact Mass332.09
IUPAC Name4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cccc(-c3n[nH]c(=S)n3CC)c2)n[nH]c1=S
InChIInChI=1S/C14H16N6S2/c1-3-19-11(15-17-13(19)21)9-6-5-7-10(8-9)12-16-18-14(22)20(12)4-2/h5-8H,3-4H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyOFOAYFIHLYSGGQ-UHFFFAOYSA-N
XLogP3.57
TPSA67.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 113299989
4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682
3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 799429
3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 94830222
4-ethyl-3-(5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 756797
3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389584
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 113299972
4-ethyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 82828906
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389556
4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 860814

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione (CID 57386483) is 4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione is CCn1c(-c2cccc(-c3n[nH]c(=S)n3CC)c2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is OFOAYFIHLYSGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S2/c1-3-19-11(15-17-13(19)21)9-6-5-7-10(8-9)12-16-18-14(22)20(12)4-2/h5-8H,3-4H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of 4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 332.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 57386483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).