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

C22H22F3N7S — CID 17023553

IUPAC3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c(CCn4nc(C(F)(F)F)cc4C4CC4)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C22H22F3N7S/c1-14-2-4-15(5-3-14)12-30-13-17(11-26-30)32-20(27-28-21(32)33)8-9-31-18(16-6-7-16)10-19(29-31)22(23,24)25/h2-5,10-11,13,16H,6-9,12H2,1H3,(H,28,33)
InChIKeyDDOCLUDJLKQUSY-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.82
Rot. Bonds7

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

3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 17023553) has the molecular formula C22H22F3N7S and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID17023553
Molecular FormulaC22H22F3N7S
Molecular Weight473.53 g/mol
Exact Mass473.16
IUPAC Name3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c(CCn4nc(C(F)(F)F)cc4C4CC4)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C22H22F3N7S/c1-14-2-4-15(5-3-14)12-30-13-17(11-26-30)32-20(27-28-21(32)33)8-9-31-18(16-6-7-16)10-19(29-31)22(23,24)25/h2-5,10-11,13,16H,6-9,12H2,1H3,(H,28,33)
InChIKeyDDOCLUDJLKQUSY-UHFFFAOYSA-N
XLogP4.82
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.82
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 3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (CID 17023553) is 3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is Cc1ccc(Cn2cc(-n3c(CCn4nc(C(F)(F)F)cc4C4CC4)n[nH]c3=S)cn2)cc1.
What is the InChIKey of 3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DDOCLUDJLKQUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7S/c1-14-2-4-15(5-3-14)12-30-13-17(11-26-30)32-20(27-28-21(32)33)8-9-31-18(16-6-7-16)10-19(29-31)22(23,24)25/h2-5,10-11,13,16H,6-9,12H2,1H3,(H,28,33).
What are the key properties of 3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 473.53 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17023553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).