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

C10H13F2N5S — CID 6426053

IUPAC3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cn2nc(C(F)F)cc2C)n[nH]c1=S
InChIInChI=1S/C10H13F2N5S/c1-3-16-8(13-14-10(16)18)5-17-6(2)4-7(15-17)9(11)12/h4,9H,3,5H2,1-2H3,(H,14,18)
InChIKeyWTHNGVGTKYRHCD-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.45
Rot. Bonds4

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

3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 6426053) has the molecular formula C10H13F2N5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID6426053
Molecular FormulaC10H13F2N5S
Molecular Weight273.31 g/mol
Exact Mass273.09
IUPAC Name3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cn2nc(C(F)F)cc2C)n[nH]c1=S
InChIInChI=1S/C10H13F2N5S/c1-3-16-8(13-14-10(16)18)5-17-6(2)4-7(15-17)9(11)12/h4,9H,3,5H2,1-2H3,(H,14,18)
InChIKeyWTHNGVGTKYRHCD-UHFFFAOYSA-N
XLogP2.45
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.45
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 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 6426053) is 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(Cn2nc(C(F)F)cc2C)n[nH]c1=S.
What is the InChIKey of 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WTHNGVGTKYRHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N5S/c1-3-16-8(13-14-10(16)18)5-17-6(2)4-7(15-17)9(11)12/h4,9H,3,5H2,1-2H3,(H,14,18).
What are the key properties of 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 273.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6426053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).