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

C10H11F4N5S — CID 7021652

IUPAC3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cn2nc(C(F)F)cc2C(F)F)n[nH]c1=S
InChIInChI=1S/C10H11F4N5S/c1-2-18-7(15-16-10(18)20)4-19-6(9(13)14)3-5(17-19)8(11)12/h3,8-9H,2,4H2,1H3,(H,16,20)
InChIKeyPOUHCZXEIIFAKT-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.08
Rot. Bonds5

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

3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 7021652) has the molecular formula C10H11F4N5S and a molecular weight of 309.29 g/mol. Its IUPAC name is 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID7021652
Molecular FormulaC10H11F4N5S
Molecular Weight309.29 g/mol
Exact Mass309.07
IUPAC Name3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cn2nc(C(F)F)cc2C(F)F)n[nH]c1=S
InChIInChI=1S/C10H11F4N5S/c1-2-18-7(15-16-10(18)20)4-19-6(9(13)14)3-5(17-19)8(11)12/h3,8-9H,2,4H2,1H3,(H,16,20)
InChIKeyPOUHCZXEIIFAKT-UHFFFAOYSA-N
XLogP3.08
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.08
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-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 7021652) is 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(Cn2nc(C(F)F)cc2C(F)F)n[nH]c1=S.
What is the InChIKey of 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is POUHCZXEIIFAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4N5S/c1-2-18-7(15-16-10(18)20)4-19-6(9(13)14)3-5(17-19)8(11)12/h3,8-9H,2,4H2,1H3,(H,16,20).
What are the key properties of 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 309.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7021652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).