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

C8H8F3N5S — CID 7015931

IUPAC4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCn1nc(C(F)(F)F)cc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C8H8F3N5S/c1-15-6(12-13-7(15)17)4-3-5(8(9,10)11)14-16(4)2/h3H,1-2H3,(H,13,17)
InChIKeyBOMZGKVMGIOOBS-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.90
Rot. Bonds1

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

4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 7015931) has the molecular formula C8H8F3N5S and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione
PubChem CID7015931
Molecular FormulaC8H8F3N5S
Molecular Weight263.25 g/mol
Exact Mass263.05
IUPAC Name4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCn1nc(C(F)(F)F)cc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C8H8F3N5S/c1-15-6(12-13-7(15)17)4-3-5(8(9,10)11)14-16(4)2/h3H,1-2H3,(H,13,17)
InChIKeyBOMZGKVMGIOOBS-UHFFFAOYSA-N
XLogP1.90
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 839209
4-amino-5-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 850409
3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 2744201
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
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
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 842596
5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842819
4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 4318668
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 5144745
4-Cyclohexyl-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4,5-dihydro-1-H-1,2,4-triazole-5-thione
CID 139049500
4-cyclopropyl-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol
CID 4774775

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione (CID 7015931) is 4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione is Cn1nc(C(F)(F)F)cc1-c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BOMZGKVMGIOOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5S/c1-15-6(12-13-7(15)17)4-3-5(8(9,10)11)14-16(4)2/h3H,1-2H3,(H,13,17).
What are the key properties of 4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 263.25 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7015931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).