diethyl 2-(3-propyltriazol-4-yl)propanedioate

C12H19N3O4 — CID 114690044

IUPACdiethyl 2-(3-propyltriazol-4-yl)propanedioate
SMILESCCCn1nncc1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19N3O4/c1-4-7-15-9(8-13-14-15)10(11(16)18-5-2)12(17)19-6-3/h8,10H,4-7H2,1-3H3
InChIKeyHVSUSSXLTPLIBG-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.90
Rot. Bonds7

About diethyl 2-(3-propyltriazol-4-yl)propanedioate

diethyl 2-(3-propyltriazol-4-yl)propanedioate (PubChem CID 114690044) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is diethyl 2-(3-propyltriazol-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-propyltriazol-4-yl)propanedioate
PubChem CID114690044
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namediethyl 2-(3-propyltriazol-4-yl)propanedioate
SMILESCCCn1nncc1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19N3O4/c1-4-7-15-9(8-13-14-15)10(11(16)18-5-2)12(17)19-6-3/h8,10H,4-7H2,1-3H3
InChIKeyHVSUSSXLTPLIBG-UHFFFAOYSA-N
XLogP0.90
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-propyltriazol-4-yl)ethanamine
CID 114687009
2-ethoxy-1-(3-propyltriazol-4-yl)ethanol
CID 114686533
2-ethoxy-1-(3-propyltriazol-4-yl)butan-1-ol
CID 114686781
(1S)-2-methoxy-1-(3-propyltriazol-4-yl)ethanamine
CID 165459865
2-methoxy-1-(3-propyltriazol-4-yl)ethanol
CID 114686354
4-(3-propyltriazol-4-yl)pentan-2-ol
CID 114690551
(4-methylphenyl)-(3-propyltriazol-4-yl)methanol
CID 114684818
(E)-2-amino-3-(3-propyltriazol-4-yl)prop-2-enoic acid
CID 114689935
(5-methylpyrimidin-2-yl)-(3-propyltriazol-4-yl)methanamine
CID 114688940
(3,5-dimethylphenyl)-(3-propyltriazol-4-yl)methanol
CID 114684920
2-methyl-1-(3-propyltriazol-4-yl)pentan-1-ol
CID 114684988
N',N'-dimethyl-1-(3-propyltriazol-4-yl)ethane-1,2-diamine
CID 114688446

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-propyltriazol-4-yl)propanedioate?
The IUPAC name of diethyl 2-(3-propyltriazol-4-yl)propanedioate (CID 114690044) is diethyl 2-(3-propyltriazol-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-propyltriazol-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-propyltriazol-4-yl)propanedioate is CCCn1nncc1C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-propyltriazol-4-yl)propanedioate?
The InChIKey is HVSUSSXLTPLIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-4-7-15-9(8-13-14-15)10(11(16)18-5-2)12(17)19-6-3/h8,10H,4-7H2,1-3H3.
What are the key properties of diethyl 2-(3-propyltriazol-4-yl)propanedioate?
diethyl 2-(3-propyltriazol-4-yl)propanedioate has a molecular weight of 269.30 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-propyltriazol-4-yl)propanedioate is sourced from PubChem (CID 114690044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).