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

C15H14F3N5OS — CID 1000467

IUPAC4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)c1
InChIInChI=1S/C15H14F3N5OS/c1-9-6-12(15(16,17)18)21-22(9)8-13-19-20-14(25)23(13)10-4-3-5-11(7-10)24-2/h3-7H,8H2,1-2H3,(H,20,25)
InChIKeyWKJYVOUBCYBKJX-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.51
Rot. Bonds4

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

4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 1000467) has the molecular formula C15H14F3N5OS and a molecular weight of 369.37 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID1000467
Molecular FormulaC15H14F3N5OS
Molecular Weight369.37 g/mol
Exact Mass369.09
IUPAC Name4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)c1
InChIInChI=1S/C15H14F3N5OS/c1-9-6-12(15(16,17)18)21-22(9)8-13-19-20-14(25)23(13)10-4-3-5-11(7-10)24-2/h3-7H,8H2,1-2H3,(H,20,25)
InChIKeyWKJYVOUBCYBKJX-UHFFFAOYSA-N
XLogP3.51
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 1000467) is 4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is COc1cccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is WKJYVOUBCYBKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5OS/c1-9-6-12(15(16,17)18)21-22(9)8-13-19-20-14(25)23(13)10-4-3-5-11(7-10)24-2/h3-7H,8H2,1-2H3,(H,20,25).
What are the key properties of 4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 369.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1000467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).