6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine

C18H17F3N8O3S — CID 138523128

IUPAC6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cc2nnn(COC)c2nc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C18H17F3N8O3S/c1-4-33(30,31)13-8-12-15(29(9-32-3)27-24-12)23-14(13)17-26-25-16(28(17)2)11-7-10(5-6-22-11)18(19,20)21/h5-8H,4,9H2,1-3H3
InChIKeyAVAJYNVDFFAZNG-UHFFFAOYSA-N
MW482.45 g/mol
LogP2.10
Rot. Bonds6

About 6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine

6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine (PubChem CID 138523128) has the molecular formula C18H17F3N8O3S and a molecular weight of 482.45 g/mol. Its IUPAC name is 6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine.

Molecular Properties

Compound Name6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine
PubChem CID138523128
Molecular FormulaC18H17F3N8O3S
Molecular Weight482.45 g/mol
Exact Mass482.11
IUPAC Name6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cc2nnn(COC)c2nc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C18H17F3N8O3S/c1-4-33(30,31)13-8-12-15(29(9-32-3)27-24-12)23-14(13)17-26-25-16(28(17)2)11-7-10(5-6-22-11)18(19,20)21/h5-8H,4,9H2,1-3H3
InChIKeyAVAJYNVDFFAZNG-UHFFFAOYSA-N
XLogP2.10
TPSA130.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine?
The IUPAC name of 6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine (CID 138523128) is 6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine.
What is the SMILES notation for 6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine?
The canonical SMILES for 6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine is CCS(=O)(=O)c1cc2nnn(COC)c2nc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of 6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine?
The InChIKey is AVAJYNVDFFAZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N8O3S/c1-4-33(30,31)13-8-12-15(29(9-32-3)27-24-12)23-14(13)17-26-25-16(28(17)2)11-7-10(5-6-22-11)18(19,20)21/h5-8H,4,9H2,1-3H3.
What are the key properties of 6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine?
6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine has a molecular weight of 482.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine is sourced from PubChem (CID 138523128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).