4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole

C8H7F3N6O2S — CID 2821305

IUPAC4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCn1ncc([N+](=O)[O-])c1Sc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C8H7F3N6O2S/c1-15-6(8(9,10)11)13-14-7(15)20-5-4(17(18)19)3-12-16(5)2/h3H,1-2H3
InChIKeyLOVBHHBZIJPLSD-UHFFFAOYSA-N
MW308.25 g/mol
LogP1.63
Rot. Bonds3

About 4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole

4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 2821305) has the molecular formula C8H7F3N6O2S and a molecular weight of 308.25 g/mol. Its IUPAC name is 4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID2821305
Molecular FormulaC8H7F3N6O2S
Molecular Weight308.25 g/mol
Exact Mass308.03
IUPAC Name4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCn1ncc([N+](=O)[O-])c1Sc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C8H7F3N6O2S/c1-15-6(8(9,10)11)13-14-7(15)20-5-4(17(18)19)3-12-16(5)2/h3H,1-2H3
InChIKeyLOVBHHBZIJPLSD-UHFFFAOYSA-N
XLogP1.63
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 176393119
CID 176393119
CID 176393375
CID 176393375
CID 17283958
CID 17283958
CID 17371608
CID 17371608
CID 17371609
CID 17371609
CID 19715695
CID 19715695
CID 19715793
CID 19715793
CID 19715883
CID 19715883
CID 19716136
CID 19716136
CID 19716399
CID 19716399
CID 19716520
CID 19716520
CID 19716766
CID 19716766

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole (CID 2821305) is 4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole is Cn1ncc([N+](=O)[O-])c1Sc1nnc(C(F)(F)F)n1C.
What is the InChIKey of 4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is LOVBHHBZIJPLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N6O2S/c1-15-6(8(9,10)11)13-14-7(15)20-5-4(17(18)19)3-12-16(5)2/h3H,1-2H3.
What are the key properties of 4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole?
4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 308.25 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 2821305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).