ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate

C13H16N4O2S — CID 3360903

IUPACethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate
SMILESCCOC(=O)C(C#N)=C1CCCCC1Sc1ncn[nH]1
InChIInChI=1S/C13H16N4O2S/c1-2-19-12(18)10(7-14)9-5-3-4-6-11(9)20-13-15-8-16-17-13/h8,11H,2-6H2,1H3,(H,15,16,17)
InChIKeyMAYMQDQFWVBNBQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.22
Rot. Bonds4

About ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate

ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate (PubChem CID 3360903) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate
PubChem CID3360903
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Nameethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate
SMILESCCOC(=O)C(C#N)=C1CCCCC1Sc1ncn[nH]1
InChIInChI=1S/C13H16N4O2S/c1-2-19-12(18)10(7-14)9-5-3-4-6-11(9)20-13-15-8-16-17-13/h8,11H,2-6H2,1H3,(H,15,16,17)
InChIKeyMAYMQDQFWVBNBQ-UHFFFAOYSA-N
XLogP2.22
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate (CID 3360903) is ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate is CCOC(=O)C(C#N)=C1CCCCC1Sc1ncn[nH]1.
What is the InChIKey of ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate?
The InChIKey is MAYMQDQFWVBNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-19-12(18)10(7-14)9-5-3-4-6-11(9)20-13-15-8-16-17-13/h8,11H,2-6H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate?
ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate has a molecular weight of 292.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate is sourced from PubChem (CID 3360903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).