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

C20H20F3N7S — CID 17023642

IUPAC4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c(CCn4nc(C(F)(F)F)cc4C)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C20H20F3N7S/c1-13-3-5-15(6-4-13)11-28-12-16(10-24-28)30-18(25-26-19(30)31)7-8-29-14(2)9-17(27-29)20(21,22)23/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,26,31)
InChIKeyFZCWIRYEXURHQW-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.25
Rot. Bonds6

About 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

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 (PubChem CID 17023642) has the molecular formula C20H20F3N7S and a molecular weight of 447.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID17023642
Molecular FormulaC20H20F3N7S
Molecular Weight447.49 g/mol
Exact Mass447.15
IUPAC Name4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c(CCn4nc(C(F)(F)F)cc4C)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C20H20F3N7S/c1-13-3-5-15(6-4-13)11-28-12-16(10-24-28)30-18(25-26-19(30)31)7-8-29-14(2)9-17(27-29)20(21,22)23/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,26,31)
InChIKeyFZCWIRYEXURHQW-UHFFFAOYSA-N
XLogP4.25
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Cn2cc(-n3c(CCn4nc(C(F)(F)F)cc4C)n[nH]c3=S)cn2)cc1.
What is the InChIKey of 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?
The InChIKey is FZCWIRYEXURHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7S/c1-13-3-5-15(6-4-13)11-28-12-16(10-24-28)30-18(25-26-19(30)31)7-8-29-14(2)9-17(27-29)20(21,22)23/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 447.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17023642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).