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

C18H14F3N5O4S2 — CID 118616715

IUPAC2-[3-ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc(-n2cnc(C)n2)nc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C18H14F3N5O4S2/c1-3-32(28,29)14-6-7-15(26-9-22-10(2)25-26)24-16(14)17-23-12-8-11(4-5-13(12)30-17)31(27)18(19,20)21/h4-9H,3H2,1-2H3
InChIKeyFRISQLWOLUHBBF-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.20
Rot. Bonds5

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

2-[3-ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole (PubChem CID 118616715) has the molecular formula C18H14F3N5O4S2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
PubChem CID118616715
Molecular FormulaC18H14F3N5O4S2
Molecular Weight485.47 g/mol
Exact Mass485.04
IUPAC Name2-[3-ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc(-n2cnc(C)n2)nc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C18H14F3N5O4S2/c1-3-32(28,29)14-6-7-15(26-9-22-10(2)25-26)24-16(14)17-23-12-8-11(4-5-13(12)30-17)31(27)18(19,20)21/h4-9H,3H2,1-2H3
InChIKeyFRISQLWOLUHBBF-UHFFFAOYSA-N
XLogP3.20
TPSA120.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The IUPAC name of 2-[3-ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole (CID 118616715) is 2-[3-ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[3-ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The canonical SMILES for 2-[3-ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole is CCS(=O)(=O)c1ccc(-n2cnc(C)n2)nc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-[3-ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The InChIKey is FRISQLWOLUHBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O4S2/c1-3-32(28,29)14-6-7-15(26-9-22-10(2)25-26)24-16(14)17-23-12-8-11(4-5-13(12)30-17)31(27)18(19,20)21/h4-9H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
2-[3-ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole has a molecular weight of 485.47 g/mol, XLogP of 3.20, 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-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole is sourced from PubChem (CID 118616715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).