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

C13H23N3O2 — CID 164942252

IUPACethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate
SMILESCCCC(C)c1cn(CCCC(=O)OCC)nn1
InChIInChI=1S/C13H23N3O2/c1-4-7-11(3)12-10-16(15-14-12)9-6-8-13(17)18-5-2/h10-11H,4-9H2,1-3H3
InChIKeyCVDUWHLIXARIRC-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.53
Rot. Bonds8

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

ethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate (PubChem CID 164942252) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate
PubChem CID164942252
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate
SMILESCCCC(C)c1cn(CCCC(=O)OCC)nn1
InChIInChI=1S/C13H23N3O2/c1-4-7-11(3)12-10-16(15-14-12)9-6-8-13(17)18-5-2/h10-11H,4-9H2,1-3H3
InChIKeyCVDUWHLIXARIRC-UHFFFAOYSA-N
XLogP2.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate (CID 164942252) is ethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate is CCCC(C)c1cn(CCCC(=O)OCC)nn1.
What is the InChIKey of ethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate?
The InChIKey is CVDUWHLIXARIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-7-11(3)12-10-16(15-14-12)9-6-8-13(17)18-5-2/h10-11H,4-9H2,1-3H3.
What are the key properties of ethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate?
ethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate has a molecular weight of 253.35 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-pentan-2-yltriazol-1-yl)butanoate is sourced from PubChem (CID 164942252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).