ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate

C11H19N3O2 — CID 164942287

IUPACethyl 4-(4-propan-2-yltriazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1cc(C(C)C)nn1
InChIInChI=1S/C11H19N3O2/c1-4-16-11(15)6-5-7-14-8-10(9(2)3)12-13-14/h8-9H,4-7H2,1-3H3
InChIKeyAPXCLMKXPMMUJI-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.74
Rot. Bonds6

About ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate

ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate (PubChem CID 164942287) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-propan-2-yltriazol-1-yl)butanoate
PubChem CID164942287
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 4-(4-propan-2-yltriazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1cc(C(C)C)nn1
InChIInChI=1S/C11H19N3O2/c1-4-16-11(15)6-5-7-14-8-10(9(2)3)12-13-14/h8-9H,4-7H2,1-3H3
InChIKeyAPXCLMKXPMMUJI-UHFFFAOYSA-N
XLogP1.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
CID 71503779
ethane;3-(4-propan-2-yltriazol-1-yl)propan-1-ol
CID 170610061
ethyl 2-hydroxy-2-[1-(2-hydroxyethyl)triazol-4-yl]acetate
CID 66269847
4-[4-(1-aminopropyl)triazol-1-yl]-N,N-diethylbutanamide
CID 106228225
ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
1-(1-pentyltriazol-4-yl)ethanol
CID 81444188
1-sulfanylethyl 2-(4-propan-2-yltriazol-1-yl)acetate
CID 155094676
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate
CID 177372056
1-[1-(3-ethoxypropyl)triazol-4-yl]ethanamine
CID 114420179
ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate
CID 82208989
ethyl 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 119053470

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate (CID 164942287) is ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate is CCOC(=O)CCCn1cc(C(C)C)nn1.
What is the InChIKey of ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate?
The InChIKey is APXCLMKXPMMUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-4-16-11(15)6-5-7-14-8-10(9(2)3)12-13-14/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate?
ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate has a molecular weight of 225.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate is sourced from PubChem (CID 164942287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).