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

C13H15F2N7S — CID 3461613

IUPAC3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1-n1c(Cn2nc(C(F)F)cc2C)n[nH]c1=S
InChIInChI=1S/C13H15F2N7S/c1-7-4-9(12(14)15)19-21(7)6-11-16-17-13(23)22(11)10-5-20(3)18-8(10)2/h4-5,12H,6H2,1-3H3,(H,17,23)
InChIKeyKBWOVYFGYKEPTJ-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.46
Rot. Bonds4

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

3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 3461613) has the molecular formula C13H15F2N7S and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID3461613
Molecular FormulaC13H15F2N7S
Molecular Weight339.38 g/mol
Exact Mass339.11
IUPAC Name3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1-n1c(Cn2nc(C(F)F)cc2C)n[nH]c1=S
InChIInChI=1S/C13H15F2N7S/c1-7-4-9(12(14)15)19-21(7)6-11-16-17-13(23)22(11)10-5-20(3)18-8(10)2/h4-5,12H,6H2,1-3H3,(H,17,23)
InChIKeyKBWOVYFGYKEPTJ-UHFFFAOYSA-N
XLogP2.46
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 843430
4H-[1,2,4]Triazole-3-thiol, 5-(3-difluoromethyl-5-methylpyrazol-1-ylmethyl)-4-ethyl-
CID 6426053
4-cyclopropyl-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol
CID 4775160
3-(difluoromethyl)-4-[(2,5-dimethylpyrazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775659
5-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4776054
5-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4777050
3-[[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 4777187
4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol
CID 4777320
4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-5-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-4H-1,2,4-triazole-3-thiol
CID 4777338
5-{[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4777369
5-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4777451
5-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]methyl}-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4777530

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 3461613) is 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is Cc1nn(C)cc1-n1c(Cn2nc(C(F)F)cc2C)n[nH]c1=S.
What is the InChIKey of 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KBWOVYFGYKEPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N7S/c1-7-4-9(12(14)15)19-21(7)6-11-16-17-13(23)22(11)10-5-20(3)18-8(10)2/h4-5,12H,6H2,1-3H3,(H,17,23).
What are the key properties of 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 339.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3461613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).