6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine

C19H19F3N6O3S — CID 131987444

IUPAC6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine
SMILESCCS(=O)(=O)c1cc2c(nc1-c1nnc(-c3cc(C(F)(F)F)ncn3)n1C)CC(C)(C)O2
InChIInChI=1S/C19H19F3N6O3S/c1-5-32(29,30)13-7-12-11(8-18(2,3)31-12)25-15(13)17-27-26-16(28(17)4)10-6-14(19(20,21)22)24-9-23-10/h6-7,9H,5,8H2,1-4H3
InChIKeyLQXPKEHILJVKQQ-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.86
Rot. Bonds4

About 6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine

6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine (PubChem CID 131987444) has the molecular formula C19H19F3N6O3S and a molecular weight of 468.46 g/mol. Its IUPAC name is 6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine.

Molecular Properties

Compound Name6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine
PubChem CID131987444
Molecular FormulaC19H19F3N6O3S
Molecular Weight468.46 g/mol
Exact Mass468.12
IUPAC Name6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine
SMILESCCS(=O)(=O)c1cc2c(nc1-c1nnc(-c3cc(C(F)(F)F)ncn3)n1C)CC(C)(C)O2
InChIInChI=1S/C19H19F3N6O3S/c1-5-32(29,30)13-7-12-11(8-18(2,3)31-12)25-15(13)17-27-26-16(28(17)4)10-6-14(19(20,21)22)24-9-23-10/h6-7,9H,5,8H2,1-4H3
InChIKeyLQXPKEHILJVKQQ-UHFFFAOYSA-N
XLogP2.86
TPSA112.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine?
The IUPAC name of 6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine (CID 131987444) is 6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine.
What is the SMILES notation for 6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine?
The canonical SMILES for 6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine is CCS(=O)(=O)c1cc2c(nc1-c1nnc(-c3cc(C(F)(F)F)ncn3)n1C)CC(C)(C)O2.
What is the InChIKey of 6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine?
The InChIKey is LQXPKEHILJVKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O3S/c1-5-32(29,30)13-7-12-11(8-18(2,3)31-12)25-15(13)17-27-26-16(28(17)4)10-6-14(19(20,21)22)24-9-23-10/h6-7,9H,5,8H2,1-4H3.
What are the key properties of 6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine?
6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine has a molecular weight of 468.46 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine is sourced from PubChem (CID 131987444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).