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

C12H11F3N6S2 — CID 1477886

IUPAC4-ethyl-3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2csc(-n3nc(C)cc3C(F)(F)F)n2)n[nH]c1=S
InChIInChI=1S/C12H11F3N6S2/c1-3-20-9(17-18-10(20)22)7-5-23-11(16-7)21-8(12(13,14)15)4-6(2)19-21/h4-5H,3H2,1-2H3,(H,18,22)
InChIKeyFOZGLWGFHDPQEU-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.60
Rot. Bonds3

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

4-ethyl-3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 1477886) has the molecular formula C12H11F3N6S2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 4-ethyl-3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID1477886
Molecular FormulaC12H11F3N6S2
Molecular Weight360.39 g/mol
Exact Mass360.04
IUPAC Name4-ethyl-3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2csc(-n3nc(C)cc3C(F)(F)F)n2)n[nH]c1=S
InChIInChI=1S/C12H11F3N6S2/c1-3-20-9(17-18-10(20)22)7-5-23-11(16-7)21-8(12(13,14)15)4-6(2)19-21/h4-5H,3H2,1-2H3,(H,18,22)
InChIKeyFOZGLWGFHDPQEU-UHFFFAOYSA-N
XLogP3.60
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione (CID 1477886) is 4-ethyl-3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione is CCn1c(-c2csc(-n3nc(C)cc3C(F)(F)F)n2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FOZGLWGFHDPQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6S2/c1-3-20-9(17-18-10(20)22)7-5-23-11(16-7)21-8(12(13,14)15)4-6(2)19-21/h4-5H,3H2,1-2H3,(H,18,22).
What are the key properties of 4-ethyl-3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 360.39 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1477886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).