(2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate

C22H25F3N6O3S — CID 54325315

IUPAC(2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate
SMILESCCCCOc1ccc(C)cc1OS(=O)CCCc1nc2c(-n3cccn3)c(C(F)(F)F)[nH]n2n1
InChIInChI=1S/C22H25F3N6O3S/c1-3-4-12-33-16-9-8-15(2)14-17(16)34-35(32)13-5-7-18-27-21-19(30-11-6-10-26-30)20(22(23,24)25)29-31(21)28-18/h6,8-11,14,29H,3-5,7,12-13H2,1-2H3
InChIKeyUQNZQXLUGLPNGL-UHFFFAOYSA-N
MW510.54 g/mol
LogP4.42
Rot. Bonds11

About (2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate

(2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate (PubChem CID 54325315) has the molecular formula C22H25F3N6O3S and a molecular weight of 510.54 g/mol. Its IUPAC name is (2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate.

Molecular Properties

Compound Name(2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate
PubChem CID54325315
Molecular FormulaC22H25F3N6O3S
Molecular Weight510.54 g/mol
Exact Mass510.17
IUPAC Name(2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate
SMILESCCCCOc1ccc(C)cc1OS(=O)CCCc1nc2c(-n3cccn3)c(C(F)(F)F)[nH]n2n1
InChIInChI=1S/C22H25F3N6O3S/c1-3-4-12-33-16-9-8-15(2)14-17(16)34-35(32)13-5-7-18-27-21-19(30-11-6-10-26-30)20(22(23,24)25)29-31(21)28-18/h6,8-11,14,29H,3-5,7,12-13H2,1-2H3
InChIKeyUQNZQXLUGLPNGL-UHFFFAOYSA-N
XLogP4.42
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate with MolForge

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Related Compounds

(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate
CID 59931643
2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole
CID 54325316
1-butoxy-2-ethyl-4-methylbenzene
CID 20826275
1-imidazol-1-yl-3-(2-methoxy-4-methylphenoxy)propan-1-one
CID 94273204
(4-pyrazol-1-ylphenyl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 39605576
2-(2-methoxy-4-methylphenoxy)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide
CID 90538738
2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene
CID 20682023
2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene
CID 20580342
5-(2,5-dimethylphenoxy)-N-(2-pyrazol-1-yl-3-pyridinyl)pentanamide
CID 60584957
1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole
CID 136576345
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide
CID 55852845
2-butoxy-1-iodo-4-methylbenzene
CID 174551219

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate?
The IUPAC name of (2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate (CID 54325315) is (2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate.
What is the SMILES notation for (2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate?
The canonical SMILES for (2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate is CCCCOc1ccc(C)cc1OS(=O)CCCc1nc2c(-n3cccn3)c(C(F)(F)F)[nH]n2n1.
What is the InChIKey of (2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate?
The InChIKey is UQNZQXLUGLPNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3S/c1-3-4-12-33-16-9-8-15(2)14-17(16)34-35(32)13-5-7-18-27-21-19(30-11-6-10-26-30)20(22(23,24)25)29-31(21)28-18/h6,8-11,14,29H,3-5,7,12-13H2,1-2H3.
What are the key properties of (2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate?
(2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate has a molecular weight of 510.54 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate is sourced from PubChem (CID 54325315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).