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

C17H11ClF3N5O5S2 — CID 118616916

IUPAC2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc(-n2cnc(Cl)n2)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C17H11ClF3N5O5S2/c1-2-32(27,28)12-5-6-13(26-8-22-16(18)25-26)24-14(12)15-23-10-7-9(3-4-11(10)31-15)33(29,30)17(19,20)21/h3-8H,2H2,1H3
InChIKeyNJPQTVDOOKCWNW-UHFFFAOYSA-N
MW521.89 g/mol
LogP3.21
Rot. Bonds5

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

2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (PubChem CID 118616916) has the molecular formula C17H11ClF3N5O5S2 and a molecular weight of 521.89 g/mol. Its IUPAC name is 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
PubChem CID118616916
Molecular FormulaC17H11ClF3N5O5S2
Molecular Weight521.89 g/mol
Exact Mass520.98
IUPAC Name2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc(-n2cnc(Cl)n2)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C17H11ClF3N5O5S2/c1-2-32(27,28)12-5-6-13(26-8-22-16(18)25-26)24-14(12)15-23-10-7-9(3-4-11(10)31-15)33(29,30)17(19,20)21/h3-8H,2H2,1H3
InChIKeyNJPQTVDOOKCWNW-UHFFFAOYSA-N
XLogP3.21
TPSA137.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.89
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (CID 118616916) is 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is CCS(=O)(=O)c1ccc(-n2cnc(Cl)n2)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The InChIKey is NJPQTVDOOKCWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N5O5S2/c1-2-32(27,28)12-5-6-13(26-8-22-16(18)25-26)24-14(12)15-23-10-7-9(3-4-11(10)31-15)33(29,30)17(19,20)21/h3-8H,2H2,1H3.
What are the key properties of 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole has a molecular weight of 521.89 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 118616916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).