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

C14H17F2N7S — CID 4777530

IUPAC3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(Cn3nc(C(F)F)cc3C)n[nH]c2=S)c1C
InChIInChI=1S/C14H17F2N7S/c1-4-21-9(3)11(6-17-21)23-12(18-19-14(23)24)7-22-8(2)5-10(20-22)13(15)16/h5-6,13H,4,7H2,1-3H3,(H,19,24)
InChIKeyXWVZRFPALADMBI-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.95
Rot. Bonds5

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

3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4777530) has the molecular formula C14H17F2N7S and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4777530
Molecular FormulaC14H17F2N7S
Molecular Weight353.40 g/mol
Exact Mass353.12
IUPAC Name3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(Cn3nc(C(F)F)cc3C)n[nH]c2=S)c1C
InChIInChI=1S/C14H17F2N7S/c1-4-21-9(3)11(6-17-21)23-12(18-19-14(23)24)7-22-8(2)5-10(20-22)13(15)16/h5-6,13H,4,7H2,1-3H3,(H,19,24)
InChIKeyXWVZRFPALADMBI-UHFFFAOYSA-N
XLogP2.95
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.95
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-{[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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 4777530) is 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-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-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is CCn1ncc(-n2c(Cn3nc(C(F)F)cc3C)n[nH]c2=S)c1C.
What is the InChIKey of 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XWVZRFPALADMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N7S/c1-4-21-9(3)11(6-17-21)23-12(18-19-14(23)24)7-22-8(2)5-10(20-22)13(15)16/h5-6,13H,4,7H2,1-3H3,(H,19,24).
What are the key properties of 3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 353.40 g/mol, XLogP of 2.95, 5 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-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4777530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).