ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate

C14H17N5O4 — CID 140793114

IUPACethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate
SMILES[C-]#[N+]C(C#N)C(C)(C(=O)OCC)c1cn(CCC(=O)OC)nn1
InChIInChI=1S/C14H17N5O4/c1-5-23-13(21)14(2,10(8-15)16-3)11-9-19(18-17-11)7-6-12(20)22-4/h9-10H,5-7H2,1-2,4H3
InChIKeyNHXJTYPLNAETAP-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.47
Rot. Bonds7

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

ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate (PubChem CID 140793114) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate
PubChem CID140793114
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Nameethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate
SMILES[C-]#[N+]C(C#N)C(C)(C(=O)OCC)c1cn(CCC(=O)OC)nn1
InChIInChI=1S/C14H17N5O4/c1-5-23-13(21)14(2,10(8-15)16-3)11-9-19(18-17-11)7-6-12(20)22-4/h9-10H,5-7H2,1-2,4H3
InChIKeyNHXJTYPLNAETAP-UHFFFAOYSA-N
XLogP0.47
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,3-dicyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate
CID 121348304
Ethyl 3,3-dicyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate
CID 129242981
Ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate
CID 140718466
Methyl 1-methyl-3-(1-methyltriazol-4-yl)piperidine-3-carboxylate
CID 167180511
1-(1-Propan-2-yltriazol-4-yl)cyclopropane-1-carboxylic acid
CID 84773450
4-(1-Propan-2-yltriazol-4-yl)oxane-4-carboxylic acid
CID 84799583
Ethyl 2-(3-propyltriazol-4-yl)butanoate
CID 114690027
Ethyl 3-methyl-2-(3-propyltriazol-4-yl)butanoate
CID 114690037
Ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate
CID 167791250
Ethyl 1-[1-[(1-cyanocyclohexyl)methyl]triazol-4-yl]cyclobutane-1-carboxylate
CID 167932207

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate?
The IUPAC name of ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate (CID 140793114) is ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate is [C-]#[N+]C(C#N)C(C)(C(=O)OCC)c1cn(CCC(=O)OC)nn1.
What is the InChIKey of ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate?
The InChIKey is NHXJTYPLNAETAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-5-23-13(21)14(2,10(8-15)16-3)11-9-19(18-17-11)7-6-12(20)22-4/h9-10H,5-7H2,1-2,4H3.
What are the key properties of ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate?
ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate has a molecular weight of 319.32 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate is sourced from PubChem (CID 140793114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).