2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine

C16H11F3N4O4S — CID 10364337

IUPAC2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C16H11F3N4O4S/c1-28(24,25)10-3-5-13(20-7-10)23-14(21-15(22-23)16(17,18)19)9-2-4-11-12(6-9)27-8-26-11/h2-7H,8H2,1H3
InChIKeyMKQUSJRPBQLTBY-UHFFFAOYSA-N
MW412.35 g/mol
LogP2.48
Rot. Bonds3

About 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine

2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 10364337) has the molecular formula C16H11F3N4O4S and a molecular weight of 412.35 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
PubChem CID10364337
Molecular FormulaC16H11F3N4O4S
Molecular Weight412.35 g/mol
Exact Mass412.05
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C16H11F3N4O4S/c1-28(24,25)10-3-5-13(20-7-10)23-14(21-15(22-23)16(17,18)19)9-2-4-11-12(6-9)27-8-26-11/h2-7H,8H2,1H3
InChIKeyMKQUSJRPBQLTBY-UHFFFAOYSA-N
XLogP2.48
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (CID 10364337) is 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is MKQUSJRPBQLTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O4S/c1-28(24,25)10-3-5-13(20-7-10)23-14(21-15(22-23)16(17,18)19)9-2-4-11-12(6-9)27-8-26-11/h2-7H,8H2,1H3.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 412.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 10364337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).