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

C21H30N4O3S — CID 86267295

IUPACN-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
SMILESCC(C)c1cn2c(NS(C)(=O)=O)nnc2cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N4O3S/c1-13(2)17-11-25-19(22-23-20(25)24-29(3,26)27)7-18(17)28-12-21-8-14-4-15(9-21)6-16(5-14)10-21/h7,11,13-16H,4-6,8-10,12H2,1-3H3,(H,23,24)
InChIKeyQEMGJELJMDHPFO-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.82
Rot. Bonds6

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

N-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide (PubChem CID 86267295) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
PubChem CID86267295
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
SMILESCC(C)c1cn2c(NS(C)(=O)=O)nnc2cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N4O3S/c1-13(2)17-11-25-19(22-23-20(25)24-29(3,26)27)7-18(17)28-12-21-8-14-4-15(9-21)6-16(5-14)10-21/h7,11,13-16H,4-6,8-10,12H2,1-3H3,(H,23,24)
InChIKeyQEMGJELJMDHPFO-UHFFFAOYSA-N
XLogP3.82
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The IUPAC name of N-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide (CID 86267295) is N-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide is CC(C)c1cn2c(NS(C)(=O)=O)nnc2cc1OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The InChIKey is QEMGJELJMDHPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-13(2)17-11-25-19(22-23-20(25)24-29(3,26)27)7-18(17)28-12-21-8-14-4-15(9-21)6-16(5-14)10-21/h7,11,13-16H,4-6,8-10,12H2,1-3H3,(H,23,24).
What are the key properties of N-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
N-[7-(1-adamantylmethoxy)-6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 3.82, 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-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 86267295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).