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

C21H28N4O3S — CID 86270136

IUPACN-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12
InChIInChI=1S/C21H28N4O3S/c1-29(26,27)24-20-23-22-19-7-18(17(11-25(19)20)16-2-3-16)28-12-21-8-13-4-14(9-21)6-15(5-13)10-21/h7,11,13-16H,2-6,8-10,12H2,1H3,(H,23,24)
InChIKeyDPGOQYYAHWEROP-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.57
Rot. Bonds6

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

N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide (PubChem CID 86270136) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
PubChem CID86270136
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12
InChIInChI=1S/C21H28N4O3S/c1-29(26,27)24-20-23-22-19-7-18(17(11-25(19)20)16-2-3-16)28-12-21-8-13-4-14(9-21)6-15(5-13)10-21/h7,11,13-16H,2-6,8-10,12H2,1H3,(H,23,24)
InChIKeyDPGOQYYAHWEROP-UHFFFAOYSA-N
XLogP3.57
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.57
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-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The IUPAC name of N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide (CID 86270136) is N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide is CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12.
What is the InChIKey of N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The InChIKey is DPGOQYYAHWEROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-29(26,27)24-20-23-22-19-7-18(17(11-25(19)20)16-2-3-16)28-12-21-8-13-4-14(9-21)6-15(5-13)10-21/h7,11,13-16H,2-6,8-10,12H2,1H3,(H,23,24).
What are the key properties of N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide has a molecular weight of 416.55 g/mol, XLogP of 3.57, 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-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 86270136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).