N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide

C22H30N4O3S — CID 90461471

IUPACN-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CCC3)cn12
InChIInChI=1S/C22H30N4O3S/c1-30(27,28)25-21-24-23-20-8-19(18(12-26(20)21)17-3-2-4-17)29-13-22-9-14-5-15(10-22)7-16(6-14)11-22/h8,12,14-17H,2-7,9-11,13H2,1H3,(H,24,25)
InChIKeyPYQBFBUDRMJASK-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.96
Rot. Bonds6

About N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide

N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide (PubChem CID 90461471) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
PubChem CID90461471
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CCC3)cn12
InChIInChI=1S/C22H30N4O3S/c1-30(27,28)25-21-24-23-20-8-19(18(12-26(20)21)17-3-2-4-17)29-13-22-9-14-5-15(10-22)7-16(6-14)11-22/h8,12,14-17H,2-7,9-11,13H2,1H3,(H,24,25)
InChIKeyPYQBFBUDRMJASK-UHFFFAOYSA-N
XLogP3.96
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The IUPAC name of N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide (CID 90461471) is N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide is CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CCC3)cn12.
What is the InChIKey of N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The InChIKey is PYQBFBUDRMJASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-30(27,28)25-21-24-23-20-8-19(18(12-26(20)21)17-3-2-4-17)29-13-22-9-14-5-15(10-22)7-16(6-14)11-22/h8,12,14-17H,2-7,9-11,13H2,1H3,(H,24,25).
What are the key properties of N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide has a molecular weight of 430.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 90461471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).