1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol

C13H26N4O2 — CID 107264375

IUPAC1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol
SMILESCCCCOCC(O)Cn1cc(CNCCC)nn1
InChIInChI=1S/C13H26N4O2/c1-3-5-7-19-11-13(18)10-17-9-12(15-16-17)8-14-6-4-2/h9,13-14,18H,3-8,10-11H2,1-2H3
InChIKeyRCWFJVNJVWASIC-UHFFFAOYSA-N
MW270.38 g/mol
LogP0.96
Rot. Bonds11

About 1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol

1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol (PubChem CID 107264375) has the molecular formula C13H26N4O2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol
PubChem CID107264375
Molecular FormulaC13H26N4O2
Molecular Weight270.38 g/mol
Exact Mass270.21
IUPAC Name1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol
SMILESCCCCOCC(O)Cn1cc(CNCCC)nn1
InChIInChI=1S/C13H26N4O2/c1-3-5-7-19-11-13(18)10-17-9-12(15-16-17)8-14-6-4-2/h9,13-14,18H,3-8,10-11H2,1-2H3
InChIKeyRCWFJVNJVWASIC-UHFFFAOYSA-N
XLogP0.96
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol
CID 66191790
2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid
CID 107264355
1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid
CID 107264347
N-[[1-(2-ethylbutyl)triazol-4-yl]methyl]propan-1-amine
CID 82931017
N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 106449883
1-[4-[(2-methoxyethylamino)methyl]triazol-1-yl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106993138
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
2-[4-[[3-(2-methylpropoxy)propylamino]methyl]triazol-1-yl]ethanol
CID 66269221
N-[[1-(2-propoxyethyl)triazol-4-yl]methyl]ethanamine
CID 62450786
N-[[1-(2-ethylhexyl)triazol-4-yl]methyl]ethanamine
CID 66193513
3-[4-[(cyclopropylmethylamino)methyl]triazol-1-yl]propane-1,2-diol
CID 82843982
N-[(1-heptyltriazol-4-yl)methyl]-2-methoxyethanamine
CID 66192486

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol?
The IUPAC name of 1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol (CID 107264375) is 1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol is CCCCOCC(O)Cn1cc(CNCCC)nn1.
What is the InChIKey of 1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol?
The InChIKey is RCWFJVNJVWASIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2/c1-3-5-7-19-11-13(18)10-17-9-12(15-16-17)8-14-6-4-2/h9,13-14,18H,3-8,10-11H2,1-2H3.
What are the key properties of 1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol?
1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol has a molecular weight of 270.38 g/mol, XLogP of 0.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 107264375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).