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

C13H9F3N4S2 — CID 1478842

IUPAC4-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2csc(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S
InChIInChI=1S/C13H9F3N4S2/c1-20-10(18-19-12(20)21)9-6-22-11(17-9)7-3-2-4-8(5-7)13(14,15)16/h2-6H,1H3,(H,19,21)
InChIKeyPXDZJWRXCIHQEM-UHFFFAOYSA-N
MW342.37 g/mol
LogP4.29
Rot. Bonds2

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

4-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 1478842) has the molecular formula C13H9F3N4S2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 4-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID1478842
Molecular FormulaC13H9F3N4S2
Molecular Weight342.37 g/mol
Exact Mass342.02
IUPAC Name4-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2csc(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S
InChIInChI=1S/C13H9F3N4S2/c1-20-10(18-19-12(20)21)9-6-22-11(17-9)7-3-2-4-8(5-7)13(14,15)16/h2-6H,1H3,(H,19,21)
InChIKeyPXDZJWRXCIHQEM-UHFFFAOYSA-N
XLogP4.29
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione (CID 1478842) is 4-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione is Cn1c(-c2csc(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PXDZJWRXCIHQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S2/c1-20-10(18-19-12(20)21)9-6-22-11(17-9)7-3-2-4-8(5-7)13(14,15)16/h2-6H,1H3,(H,19,21).
What are the key properties of 4-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 342.37 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1478842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).