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

C16H18F3N7S — CID 4777369

IUPAC3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(Cn3nc(C(F)(F)F)cc3C3CC3)n[nH]c2=S)c1C
InChIInChI=1S/C16H18F3N7S/c1-3-24-9(2)12(7-20-24)26-14(21-22-15(26)27)8-25-11(10-4-5-10)6-13(23-25)16(17,18)19/h6-7,10H,3-5,8H2,1-2H3,(H,22,27)
InChIKeyYFIFVXHROVOJNO-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.60
Rot. Bonds5

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

3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4777369) has the molecular formula C16H18F3N7S and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4777369
Molecular FormulaC16H18F3N7S
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Name3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(Cn3nc(C(F)(F)F)cc3C3CC3)n[nH]c2=S)c1C
InChIInChI=1S/C16H18F3N7S/c1-3-24-9(2)12(7-20-24)26-14(21-22-15(26)27)8-25-11(10-4-5-10)6-13(23-25)16(17,18)19/h6-7,10H,3-5,8H2,1-2H3,(H,22,27)
InChIKeyYFIFVXHROVOJNO-UHFFFAOYSA-N
XLogP3.60
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.60
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

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
2-{2-[5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetyl}-N-(1-ethyl-5-methyl-1H-pyrazol-4-YL)-1-hydrazinecarbothioamide
CID 4777208
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-{[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
4-(1,3-dimethyl-1H-pyrazol-4-yl)-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol
CID 17022032
4-(1-benzyl-1H-pyrazol-4-yl)-5-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol
CID 17023515
5-{2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-4-[1-(4-methylbenzyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole-3-thiol
CID 17023553
4-[1-(4-methylbenzyl)-1H-pyrazol-4-yl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol
CID 17023574
4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione
CID 17023642
5-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]methyl}-4-[1-(4-methylbenzyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole-3-thiol
CID 17023653

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 4777369) is 3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is CCn1ncc(-n2c(Cn3nc(C(F)(F)F)cc3C3CC3)n[nH]c2=S)c1C.
What is the InChIKey of 3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YFIFVXHROVOJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7S/c1-3-24-9(2)12(7-20-24)26-14(21-22-15(26)27)8-25-11(10-4-5-10)6-13(23-25)16(17,18)19/h6-7,10H,3-5,8H2,1-2H3,(H,22,27).
What are the key properties of 3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 397.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4777369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).