hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C13H25N3O — CID 168893977

IUPAChexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCCCCC.COC1CCn2cnnc2C1
InChIInChI=1S/C7H11N3O.C6H14/c1-11-6-2-3-10-5-8-9-7(10)4-6;1-3-5-6-4-2/h5-6H,2-4H2,1H3;3-6H2,1-2H3
InChIKeyASRUEARRTVHHCT-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.83
Rot. Bonds4

About hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 168893977) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Namehexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID168893977
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Namehexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCCCCC.COC1CCn2cnnc2C1
InChIInChI=1S/C7H11N3O.C6H14/c1-11-6-2-3-10-5-8-9-7(10)4-6;1-3-5-6-4-2/h5-6H,2-4H2,1H3;3-6H2,1-2H3
InChIKeyASRUEARRTVHHCT-UHFFFAOYSA-N
XLogP2.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8S)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
CID 57802971
8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
CID 76614913
5,6,7,8-Tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-ol
CID 84648397
Ethane;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 91161806
7-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c][1,3]oxazine
CID 146338792
7-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine
CID 146339081
5-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine
CID 153319605
Propanal;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;hydroiodide
CID 168256513
7-Methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 168893978
3-(2-Methoxybutyl)-4-methyl-1,2,4-triazole
CID 168894089
Cyclohexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 168894181
5-propan-2-yl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazine
CID 170079612

Frequently Asked Questions

What is the IUPAC name of hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 168893977) is hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is CCCCCC.COC1CCn2cnnc2C1.
What is the InChIKey of hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is ASRUEARRTVHHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O.C6H14/c1-11-6-2-3-10-5-8-9-7(10)4-6;1-3-5-6-4-2/h5-6H,2-4H2,1H3;3-6H2,1-2H3.
What are the key properties of hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 239.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 168893977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).