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

C9H10F3N5S — CID 7021657

IUPAC4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(C(F)(F)F)n(C)n2)n[nH]c1=S
InChIInChI=1S/C9H10F3N5S/c1-3-17-7(13-14-8(17)18)5-4-6(9(10,11)12)16(2)15-5/h4H,3H2,1-2H3,(H,14,18)
InChIKeyMQLMDWGOVXPPFA-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.38
Rot. Bonds2

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

4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 7021657) has the molecular formula C9H10F3N5S and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID7021657
Molecular FormulaC9H10F3N5S
Molecular Weight277.28 g/mol
Exact Mass277.06
IUPAC Name4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(C(F)(F)F)n(C)n2)n[nH]c1=S
InChIInChI=1S/C9H10F3N5S/c1-3-17-7(13-14-8(17)18)5-4-6(9(10,11)12)16(2)15-5/h4H,3H2,1-2H3,(H,14,18)
InChIKeyMQLMDWGOVXPPFA-UHFFFAOYSA-N
XLogP2.38
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.38
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-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione (CID 7021657) is 4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc(C(F)(F)F)n(C)n2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is MQLMDWGOVXPPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5S/c1-3-17-7(13-14-8(17)18)5-4-6(9(10,11)12)16(2)15-5/h4H,3H2,1-2H3,(H,14,18).
What are the key properties of 4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 277.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7021657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).