6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine

C18H24N4O2S — CID 136559832

IUPAC6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(C)CCc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2C1
InChIInChI=1S/C18H24N4O2S/c1-18(2)9-8-16-19-20-17(22(16)13-18)14-6-5-7-15(12-14)25(23,24)21-10-3-4-11-21/h5-7,12H,3-4,8-11,13H2,1-2H3
InChIKeyKCIAHPJLXQLLRZ-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.70
Rot. Bonds3

About 6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine

6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 136559832) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID136559832
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(C)CCc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2C1
InChIInChI=1S/C18H24N4O2S/c1-18(2)9-8-16-19-20-17(22(16)13-18)14-6-5-7-15(12-14)25(23,24)21-10-3-4-11-21/h5-7,12H,3-4,8-11,13H2,1-2H3
InChIKeyKCIAHPJLXQLLRZ-UHFFFAOYSA-N
XLogP2.70
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine (CID 136559832) is 6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine is CC1(C)CCc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2C1.
What is the InChIKey of 6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is KCIAHPJLXQLLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-18(2)9-8-16-19-20-17(22(16)13-18)14-6-5-7-15(12-14)25(23,24)21-10-3-4-11-21/h5-7,12H,3-4,8-11,13H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 360.48 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 136559832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).