ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate

C12H21N3O2 — CID 114690037

IUPACethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate
SMILESCCCn1nncc1C(C(=O)OCC)C(C)C
InChIInChI=1S/C12H21N3O2/c1-5-7-15-10(8-13-14-15)11(9(3)4)12(16)17-6-2/h8-9,11H,5-7H2,1-4H3
InChIKeyCCANTUHXMSVPMM-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.99
Rot. Bonds6

About ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate

ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate (PubChem CID 114690037) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate
PubChem CID114690037
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate
SMILESCCCn1nncc1C(C(=O)OCC)C(C)C
InChIInChI=1S/C12H21N3O2/c1-5-7-15-10(8-13-14-15)11(9(3)4)12(16)17-6-2/h8-9,11H,5-7H2,1-4H3
InChIKeyCCANTUHXMSVPMM-UHFFFAOYSA-N
XLogP1.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate (CID 114690037) is ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate is CCCn1nncc1C(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate?
The InChIKey is CCANTUHXMSVPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-7-15-10(8-13-14-15)11(9(3)4)12(16)17-6-2/h8-9,11H,5-7H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate?
ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate has a molecular weight of 239.32 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate is sourced from PubChem (CID 114690037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).