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

C18H16F3N7S — CID 17023574

IUPAC4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c(-c4cc(C(F)(F)F)nn4C)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C18H16F3N7S/c1-11-3-5-12(6-4-11)9-27-10-13(8-22-27)28-16(23-24-17(28)29)14-7-15(18(19,20)21)25-26(14)2/h3-8,10H,9H2,1-2H3,(H,24,29)
InChIKeyWKBFQRZJRRDGQN-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.90
Rot. Bonds4

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

4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 17023574) has the molecular formula C18H16F3N7S and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione
PubChem CID17023574
Molecular FormulaC18H16F3N7S
Molecular Weight419.44 g/mol
Exact Mass419.11
IUPAC Name4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c(-c4cc(C(F)(F)F)nn4C)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C18H16F3N7S/c1-11-3-5-12(6-4-11)9-27-10-13(8-22-27)28-16(23-24-17(28)29)14-7-15(18(19,20)21)25-26(14)2/h3-8,10H,9H2,1-2H3,(H,24,29)
InChIKeyWKBFQRZJRRDGQN-UHFFFAOYSA-N
XLogP3.90
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.90
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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione (CID 17023574) is 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione is Cc1ccc(Cn2cc(-n3c(-c4cc(C(F)(F)F)nn4C)n[nH]c3=S)cn2)cc1.
What is the InChIKey of 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is WKBFQRZJRRDGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7S/c1-11-3-5-12(6-4-11)9-27-10-13(8-22-27)28-16(23-24-17(28)29)14-7-15(18(19,20)21)25-26(14)2/h3-8,10H,9H2,1-2H3,(H,24,29).
What are the key properties of 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione?
4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 419.44 g/mol, XLogP of 3.90, 4 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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17023574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).