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

C14H16F3N7S — CID 4777320

IUPAC4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)c1C
InChIInChI=1S/C14H16F3N7S/c1-4-22-9(3)10(6-18-22)24-12(19-20-13(24)25)7-23-8(2)5-11(21-23)14(15,16)17/h5-6H,4,7H2,1-3H3,(H,20,25)
InChIKeySROPZFPTXAGHMD-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.03
Rot. Bonds4

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

4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4777320) has the molecular formula C14H16F3N7S and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID4777320
Molecular FormulaC14H16F3N7S
Molecular Weight371.39 g/mol
Exact Mass371.11
IUPAC Name4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)c1C
InChIInChI=1S/C14H16F3N7S/c1-4-22-9(3)10(6-18-22)24-12(19-20-13(24)25)7-23-8(2)5-11(21-23)14(15,16)17/h5-6H,4,7H2,1-3H3,(H,20,25)
InChIKeySROPZFPTXAGHMD-UHFFFAOYSA-N
XLogP3.03
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.03
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
5-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]methyl}-4-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 3461613
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
N-(1-Ethyl-5-methyl-1H-pyrazol-4-YL)-2-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetyl}-1-hydrazinecarbothioamide
CID 4777057
2-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)hydrazinecarbothioamide
CID 4777138
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-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-4H-1,2,4-triazole-3-thiol
CID 4777338
N-(1-Ethyl-5-methyl-1H-pyrazol-4-YL)-2-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]propanoyl}-1-hydrazinecarbothioamide
CID 4777356

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 4777320) is 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is CCn1ncc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)c1C.
What is the InChIKey of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SROPZFPTXAGHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N7S/c1-4-22-9(3)10(6-18-22)24-12(19-20-13(24)25)7-23-8(2)5-11(21-23)14(15,16)17/h5-6H,4,7H2,1-3H3,(H,20,25).
What are the key properties of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 371.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4777320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).