5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole

C9H11F3N2S — CID 170413493

IUPAC5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESCSC1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C9H11F3N2S/c1-15-5-2-3-7-6(4-5)8(14-13-7)9(10,11)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyJAHNJQQYPMFKBS-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.65
Rot. Bonds1

About 5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole

5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 170413493) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
PubChem CID170413493
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESCSC1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C9H11F3N2S/c1-15-5-2-3-7-6(4-5)8(14-13-7)9(10,11)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyJAHNJQQYPMFKBS-UHFFFAOYSA-N
XLogP2.65
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole (CID 170413493) is 5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole is CSC1CCc2[nH]nc(C(F)(F)F)c2C1.
What is the InChIKey of 5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is JAHNJQQYPMFKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c1-15-5-2-3-7-6(4-5)8(14-13-7)9(10,11)12/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of 5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole?
5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 236.26 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 170413493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).