1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone

C10H17N3O3 — CID 164663036

IUPAC1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone
SMILESCOCCCOCCn1cc(C(C)=O)nn1
InChIInChI=1S/C10H17N3O3/c1-9(14)10-8-13(12-11-10)4-7-16-6-3-5-15-2/h8H,3-7H2,1-2H3
InChIKeyKKOAOJVLDJKUEW-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.53
Rot. Bonds8

About 1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone

1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone (PubChem CID 164663036) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone
PubChem CID164663036
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone
SMILESCOCCCOCCn1cc(C(C)=O)nn1
InChIInChI=1S/C10H17N3O3/c1-9(14)10-8-13(12-11-10)4-7-16-6-3-5-15-2/h8H,3-7H2,1-2H3
InChIKeyKKOAOJVLDJKUEW-UHFFFAOYSA-N
XLogP0.53
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(3-methoxypropoxy)ethoxy]ethyl]triazole-4-carboxylic acid
CID 103176665
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 130468342
2,2,2-trifluoro-1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethanone
CID 104566929
1-(2-methoxyethyl)triazole-4-carbohydrazide
CID 63587191
1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 126982419
1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid
CID 103265893
4-(diethoxymethyl)-1-[2-(3-methoxypropoxy)ethyl]triazole
CID 103185068
ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyltriazole
CID 156729649
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
CID 112586978
ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one
CID 163269188
1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone (CID 164663036) is 1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone is COCCCOCCn1cc(C(C)=O)nn1.
What is the InChIKey of 1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone?
The InChIKey is KKOAOJVLDJKUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-9(14)10-8-13(12-11-10)4-7-16-6-3-5-15-2/h8H,3-7H2,1-2H3.
What are the key properties of 1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone?
1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone has a molecular weight of 227.26 g/mol, XLogP of 0.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone is sourced from PubChem (CID 164663036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).