5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole

C16H11F3N6O2S — CID 158302299

IUPAC5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole
SMILESCS(=O)(=O)c1nccc(-c2ccc3c(c2)C(C(F)(F)F)=NC3)c1-c1nn[nH]n1
InChIInChI=1S/C16H11F3N6O2S/c1-28(26,27)15-12(14-22-24-25-23-14)10(4-5-20-15)8-2-3-9-7-21-13(11(9)6-8)16(17,18)19/h2-6H,7H2,1H3,(H,22,23,24,25)
InChIKeyZSRANMSOMOKYNT-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.20
Rot. Bonds3

About 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole

5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole (PubChem CID 158302299) has the molecular formula C16H11F3N6O2S and a molecular weight of 408.37 g/mol. Its IUPAC name is 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole.

Molecular Properties

Compound Name5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole
PubChem CID158302299
Molecular FormulaC16H11F3N6O2S
Molecular Weight408.37 g/mol
Exact Mass408.06
IUPAC Name5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole
SMILESCS(=O)(=O)c1nccc(-c2ccc3c(c2)C(C(F)(F)F)=NC3)c1-c1nn[nH]n1
InChIInChI=1S/C16H11F3N6O2S/c1-28(26,27)15-12(14-22-24-25-23-14)10(4-5-20-15)8-2-3-9-7-21-13(11(9)6-8)16(17,18)19/h2-6H,7H2,1H3,(H,22,23,24,25)
InChIKeyZSRANMSOMOKYNT-UHFFFAOYSA-N
XLogP2.20
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole?
The IUPAC name of 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole (CID 158302299) is 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole.
What is the SMILES notation for 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole?
The canonical SMILES for 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole is CS(=O)(=O)c1nccc(-c2ccc3c(c2)C(C(F)(F)F)=NC3)c1-c1nn[nH]n1.
What is the InChIKey of 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole?
The InChIKey is ZSRANMSOMOKYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N6O2S/c1-28(26,27)15-12(14-22-24-25-23-14)10(4-5-20-15)8-2-3-9-7-21-13(11(9)6-8)16(17,18)19/h2-6H,7H2,1H3,(H,22,23,24,25).
What are the key properties of 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole?
5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole has a molecular weight of 408.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-3-(trifluoromethyl)-1H-isoindole is sourced from PubChem (CID 158302299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).