1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine

C17H13F3N6O4S2 — CID 118616191

IUPAC1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine
SMILESCCS(=O)(=O)c1ccc(-n2cnc(N)n2)nc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C17H13F3N6O4S2/c1-2-32(28,29)12-5-6-13(26-8-22-16(21)25-26)24-14(12)15-23-10-7-9(3-4-11(10)30-15)31(27)17(18,19)20/h3-8H,2H2,1H3,(H2,21,25)
InChIKeyGNPQYQFLOJLROG-UHFFFAOYSA-N
MW486.46 g/mol
LogP2.47
Rot. Bonds5

About 1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine

1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine (PubChem CID 118616191) has the molecular formula C17H13F3N6O4S2 and a molecular weight of 486.46 g/mol. Its IUPAC name is 1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine
PubChem CID118616191
Molecular FormulaC17H13F3N6O4S2
Molecular Weight486.46 g/mol
Exact Mass486.04
IUPAC Name1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine
SMILESCCS(=O)(=O)c1ccc(-n2cnc(N)n2)nc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C17H13F3N6O4S2/c1-2-32(28,29)12-5-6-13(26-8-22-16(21)25-26)24-14(12)15-23-10-7-9(3-4-11(10)30-15)31(27)17(18,19)20/h3-8H,2H2,1H3,(H2,21,25)
InChIKeyGNPQYQFLOJLROG-UHFFFAOYSA-N
XLogP2.47
TPSA146.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine (CID 118616191) is 1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine is CCS(=O)(=O)c1ccc(-n2cnc(N)n2)nc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine?
The InChIKey is GNPQYQFLOJLROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O4S2/c1-2-32(28,29)12-5-6-13(26-8-22-16(21)25-26)24-14(12)15-23-10-7-9(3-4-11(10)30-15)31(27)17(18,19)20/h3-8H,2H2,1H3,(H2,21,25).
What are the key properties of 1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine?
1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine has a molecular weight of 486.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 118616191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).