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

C12H16F3N5S — CID 843430

IUPAC4-(2-methylpropyl)-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)n1CC(C)C
InChIInChI=1S/C12H16F3N5S/c1-7(2)5-19-10(16-17-11(19)21)6-20-8(3)4-9(18-20)12(13,14)15/h4,7H,5-6H2,1-3H3,(H,17,21)
InChIKeyNRAMVPKRHQRASC-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.17
Rot. Bonds4

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

4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 843430) has the molecular formula C12H16F3N5S and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID843430
Molecular FormulaC12H16F3N5S
Molecular Weight319.36 g/mol
Exact Mass319.11
IUPAC Name4-(2-methylpropyl)-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)n1CC(C)C
InChIInChI=1S/C12H16F3N5S/c1-7(2)5-19-10(16-17-11(19)21)6-20-8(3)4-9(18-20)12(13,14)15/h4,7H,5-6H2,1-3H3,(H,17,21)
InChIKeyNRAMVPKRHQRASC-UHFFFAOYSA-N
XLogP3.17
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.17
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-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 843430) is 4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-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)n1CC(C)C.
What is the InChIKey of 4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NRAMVPKRHQRASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5S/c1-7(2)5-19-10(16-17-11(19)21)6-20-8(3)4-9(18-20)12(13,14)15/h4,7H,5-6H2,1-3H3,(H,17,21).
What are the key properties of 4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 319.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).