ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate

C14H17N5O4 — CID 129242981

IUPACethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(c1cn(CCC(=O)OC)nn1)C(C#N)C#N
InChIInChI=1S/C14H17N5O4/c1-4-23-13(21)14(2,10(7-15)8-16)11-9-19(18-17-11)6-5-12(20)22-3/h9-10H,4-6H2,1-3H3
InChIKeyONTSIRVWYGHLDZ-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.33
Rot. Bonds7

About ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate

ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate (PubChem CID 129242981) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate
PubChem CID129242981
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Nameethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(c1cn(CCC(=O)OC)nn1)C(C#N)C#N
InChIInChI=1S/C14H17N5O4/c1-4-23-13(21)14(2,10(7-15)8-16)11-9-19(18-17-11)6-5-12(20)22-3/h9-10H,4-6H2,1-3H3
InChIKeyONTSIRVWYGHLDZ-UHFFFAOYSA-N
XLogP0.33
TPSA130.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate?
The IUPAC name of ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate (CID 129242981) is ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate is CCOC(=O)C(C)(c1cn(CCC(=O)OC)nn1)C(C#N)C#N.
What is the InChIKey of ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate?
The InChIKey is ONTSIRVWYGHLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-4-23-13(21)14(2,10(7-15)8-16)11-9-19(18-17-11)6-5-12(20)22-3/h9-10H,4-6H2,1-3H3.
What are the key properties of ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate?
ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate has a molecular weight of 319.32 g/mol, XLogP of 0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate is sourced from PubChem (CID 129242981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).