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

C17H12F3N5O4S2 — CID 118616202

IUPAC2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc(-n2cncn2)nc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C17H12F3N5O4S2/c1-2-31(27,28)13-5-6-14(25-9-21-8-22-25)24-15(13)16-23-11-7-10(3-4-12(11)29-16)30(26)17(18,19)20/h3-9H,2H2,1H3
InChIKeyUMQVKGWEROPOTM-UHFFFAOYSA-N
MW471.44 g/mol
LogP2.89
Rot. Bonds5

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

2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole (PubChem CID 118616202) has the molecular formula C17H12F3N5O4S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
PubChem CID118616202
Molecular FormulaC17H12F3N5O4S2
Molecular Weight471.44 g/mol
Exact Mass471.03
IUPAC Name2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc(-n2cncn2)nc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C17H12F3N5O4S2/c1-2-31(27,28)13-5-6-14(25-9-21-8-22-25)24-15(13)16-23-11-7-10(3-4-12(11)29-16)30(26)17(18,19)20/h3-9H,2H2,1H3
InChIKeyUMQVKGWEROPOTM-UHFFFAOYSA-N
XLogP2.89
TPSA120.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The IUPAC name of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole (CID 118616202) is 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The canonical SMILES for 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole is CCS(=O)(=O)c1ccc(-n2cncn2)nc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The InChIKey is UMQVKGWEROPOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O4S2/c1-2-31(27,28)13-5-6-14(25-9-21-8-22-25)24-15(13)16-23-11-7-10(3-4-12(11)29-16)30(26)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-(trifluoromethylsulfinyl)-1,3-benzoxazole?
2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole has a molecular weight of 471.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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-(trifluoromethylsulfinyl)-1,3-benzoxazole is sourced from PubChem (CID 118616202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).