2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

C17H12F3N5O5S2 — CID 118616404

IUPAC2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc(-n2cncn2)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C17H12F3N5O5S2/c1-2-31(26,27)13-5-6-14(25-9-21-8-22-25)24-15(13)16-23-11-7-10(3-4-12(11)30-16)32(28,29)17(18,19)20/h3-9H,2H2,1H3
InChIKeyZUZKKBWVJLNZPB-UHFFFAOYSA-N
MW487.44 g/mol
LogP2.56
Rot. Bonds5

About 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (PubChem CID 118616404) has the molecular formula C17H12F3N5O5S2 and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
PubChem CID118616404
Molecular FormulaC17H12F3N5O5S2
Molecular Weight487.44 g/mol
Exact Mass487.02
IUPAC Name2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc(-n2cncn2)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C17H12F3N5O5S2/c1-2-31(26,27)13-5-6-14(25-9-21-8-22-25)24-15(13)16-23-11-7-10(3-4-12(11)30-16)32(28,29)17(18,19)20/h3-9H,2H2,1H3
InChIKeyZUZKKBWVJLNZPB-UHFFFAOYSA-N
XLogP2.56
TPSA137.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (CID 118616404) is 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is CCS(=O)(=O)c1ccc(-n2cncn2)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The InChIKey is ZUZKKBWVJLNZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O5S2/c1-2-31(26,27)13-5-6-14(25-9-21-8-22-25)24-15(13)16-23-11-7-10(3-4-12(11)30-16)32(28,29)17(18,19)20/h3-9H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole has a molecular weight of 487.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 118616404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).