4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione

C12H13F3N4S — CID 865373

IUPAC4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CNc2cccc(C(F)(F)F)c2)n[nH]c1=S
InChIInChI=1S/C12H13F3N4S/c1-2-19-10(17-18-11(19)20)7-16-9-5-3-4-8(6-9)12(13,14)15/h3-6,16H,2,7H2,1H3,(H,18,20)
InChIKeyARDIEIQTVFBRKF-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.59
Rot. Bonds4

About 4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione

4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 865373) has the molecular formula C12H13F3N4S and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID865373
Molecular FormulaC12H13F3N4S
Molecular Weight302.32 g/mol
Exact Mass302.08
IUPAC Name4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CNc2cccc(C(F)(F)F)c2)n[nH]c1=S
InChIInChI=1S/C12H13F3N4S/c1-2-19-10(17-18-11(19)20)7-16-9-5-3-4-8(6-9)12(13,14)15/h3-6,16H,2,7H2,1H3,(H,18,20)
InChIKeyARDIEIQTVFBRKF-UHFFFAOYSA-N
XLogP3.59
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione (CID 865373) is 4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione is CCn1c(CNc2cccc(C(F)(F)F)c2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ARDIEIQTVFBRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S/c1-2-19-10(17-18-11(19)20)7-16-9-5-3-4-8(6-9)12(13,14)15/h3-6,16H,2,7H2,1H3,(H,18,20).
What are the key properties of 4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 302.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 865373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).