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

C13H23N3O2 — CID 164631363

IUPAC3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOCCO[C@@H](C)c1nnc2n1CC(C)(C)CC2
InChIInChI=1S/C13H23N3O2/c1-10(18-8-7-17-4)12-15-14-11-5-6-13(2,3)9-16(11)12/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyDYYDVABNHJFQSD-JTQLQIEISA-N
MW253.35 g/mol
LogP1.97
Rot. Bonds5

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

3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 164631363) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID164631363
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOCCO[C@@H](C)c1nnc2n1CC(C)(C)CC2
InChIInChI=1S/C13H23N3O2/c1-10(18-8-7-17-4)12-15-14-11-5-6-13(2,3)9-16(11)12/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyDYYDVABNHJFQSD-JTQLQIEISA-N
XLogP1.97
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine (CID 164631363) is 3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine is COCCO[C@@H](C)c1nnc2n1CC(C)(C)CC2.
What is the InChIKey of 3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is DYYDVABNHJFQSD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10(18-8-7-17-4)12-15-14-11-5-6-13(2,3)9-16(11)12/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 253.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-methoxyethoxy)ethyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 164631363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).