ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate

C11H14N4O2 — CID 170031093

IUPACethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate
SMILESC=C(CCC#N)Cn1cc(C(=O)OCC)nn1
InChIInChI=1S/C11H14N4O2/c1-3-17-11(16)10-8-15(14-13-10)7-9(2)5-4-6-12/h8H,2-5,7H2,1H3
InChIKeyTYOAZAVCYZQPLW-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.31
Rot. Bonds6

About ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate

ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate (PubChem CID 170031093) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate
PubChem CID170031093
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Nameethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate
SMILESC=C(CCC#N)Cn1cc(C(=O)OCC)nn1
InChIInChI=1S/C11H14N4O2/c1-3-17-11(16)10-8-15(14-13-10)7-9(2)5-4-6-12/h8H,2-5,7H2,1H3
InChIKeyTYOAZAVCYZQPLW-UHFFFAOYSA-N
XLogP1.31
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517
ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate
CID 155180320
ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 71756324
ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate
CID 139211404
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
CID 91336495
ethyl 1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241516
ethyl 1-tert-butyltriazole-4-carboxylate
CID 13399237
cyanomethyl 1-benzyltriazole-4-carboxylate
CID 31027649
ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate
CID 118622495
ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate
CID 96563689

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate (CID 170031093) is ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate is C=C(CCC#N)Cn1cc(C(=O)OCC)nn1.
What is the InChIKey of ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate?
The InChIKey is TYOAZAVCYZQPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-3-17-11(16)10-8-15(14-13-10)7-9(2)5-4-6-12/h8H,2-5,7H2,1H3.
What are the key properties of ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate?
ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate has a molecular weight of 234.26 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate is sourced from PubChem (CID 170031093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).