4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine

C15H12F3N5O2S — CID 130230710

IUPAC4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine
SMILESCc1ccncc1-c1ccc(C(F)(F)F)c(S(C)(=O)=O)c1-c1nn[nH]n1
InChIInChI=1S/C15H12F3N5O2S/c1-8-5-6-19-7-10(8)9-3-4-11(15(16,17)18)13(26(2,24)25)12(9)14-20-22-23-21-14/h3-7H,1-2H3,(H,20,21,22,23)
InChIKeyCVAHZTYOXHEYKB-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.66
Rot. Bonds3

About 4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine

4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine (PubChem CID 130230710) has the molecular formula C15H12F3N5O2S and a molecular weight of 383.36 g/mol. Its IUPAC name is 4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine
PubChem CID130230710
Molecular FormulaC15H12F3N5O2S
Molecular Weight383.36 g/mol
Exact Mass383.07
IUPAC Name4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine
SMILESCc1ccncc1-c1ccc(C(F)(F)F)c(S(C)(=O)=O)c1-c1nn[nH]n1
InChIInChI=1S/C15H12F3N5O2S/c1-8-5-6-19-7-10(8)9-3-4-11(15(16,17)18)13(26(2,24)25)12(9)14-20-22-23-21-14/h3-7H,1-2H3,(H,20,21,22,23)
InChIKeyCVAHZTYOXHEYKB-UHFFFAOYSA-N
XLogP2.66
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine (CID 130230710) is 4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine is Cc1ccncc1-c1ccc(C(F)(F)F)c(S(C)(=O)=O)c1-c1nn[nH]n1.
What is the InChIKey of 4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine?
The InChIKey is CVAHZTYOXHEYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O2S/c1-8-5-6-19-7-10(8)9-3-4-11(15(16,17)18)13(26(2,24)25)12(9)14-20-22-23-21-14/h3-7H,1-2H3,(H,20,21,22,23).
What are the key properties of 4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine?
4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine has a molecular weight of 383.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 130230710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).