5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine

C19H13F3N4O2S — CID 10477108

IUPAC5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc3ccccc3c2)nc1
InChIInChI=1S/C19H13F3N4O2S/c1-29(27,28)15-8-9-16(23-11-15)26-17(24-18(25-26)19(20,21)22)14-7-6-12-4-2-3-5-13(12)10-14/h2-11H,1H3
InChIKeySMRSFFVZAFNUAG-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.90
Rot. Bonds3

About 5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine

5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine (PubChem CID 10477108) has the molecular formula C19H13F3N4O2S and a molecular weight of 418.40 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine.

Molecular Properties

Compound Name5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
PubChem CID10477108
Molecular FormulaC19H13F3N4O2S
Molecular Weight418.40 g/mol
Exact Mass418.07
IUPAC Name5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc3ccccc3c2)nc1
InChIInChI=1S/C19H13F3N4O2S/c1-29(27,28)15-8-9-16(23-11-15)26-17(24-18(25-26)19(20,21)22)14-7-6-12-4-2-3-5-13(12)10-14/h2-11H,1H3
InChIKeySMRSFFVZAFNUAG-UHFFFAOYSA-N
XLogP3.90
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine?
The IUPAC name of 5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine (CID 10477108) is 5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine.
What is the SMILES notation for 5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine?
The canonical SMILES for 5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc3ccccc3c2)nc1.
What is the InChIKey of 5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine?
The InChIKey is SMRSFFVZAFNUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S/c1-29(27,28)15-8-9-16(23-11-15)26-17(24-18(25-26)19(20,21)22)14-7-6-12-4-2-3-5-13(12)10-14/h2-11H,1H3.
What are the key properties of 5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine?
5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine has a molecular weight of 418.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine is sourced from PubChem (CID 10477108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).