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

C15H14F3N5S — CID 998440

IUPAC4-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H14F3N5S/c1-10-7-12(15(16,17)18)21-23(10)9-13-19-20-14(24)22(13)8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,20,24)
InChIKeyYNVVBBAJKXFFPK-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.56
Rot. Bonds4

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

4-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 998440) has the molecular formula C15H14F3N5S and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID998440
Molecular FormulaC15H14F3N5S
Molecular Weight353.37 g/mol
Exact Mass353.09
IUPAC Name4-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H14F3N5S/c1-10-7-12(15(16,17)18)21-23(10)9-13-19-20-14(24)22(13)8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,20,24)
InChIKeyYNVVBBAJKXFFPK-UHFFFAOYSA-N
XLogP3.56
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 998440) is 4-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is Cc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YNVVBBAJKXFFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5S/c1-10-7-12(15(16,17)18)21-23(10)9-13-19-20-14(24)22(13)8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,20,24).
What are the key properties of 4-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 353.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 998440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).