ethyl 1-benzyl-5-cyanotriazole-4-carboxylate

C13H12N4O2 — CID 134912440

IUPACethyl 1-benzyl-5-cyanotriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2)c1C#N
InChIInChI=1S/C13H12N4O2/c1-2-19-13(18)12-11(8-14)17(16-15-12)9-10-6-4-3-5-7-10/h3-7H,2,9H2,1H3
InChIKeyNFZVIWDKOWGPOB-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.37
Rot. Bonds4

About ethyl 1-benzyl-5-cyanotriazole-4-carboxylate

ethyl 1-benzyl-5-cyanotriazole-4-carboxylate (PubChem CID 134912440) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 1-benzyl-5-cyanotriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-cyanotriazole-4-carboxylate
PubChem CID134912440
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Nameethyl 1-benzyl-5-cyanotriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2)c1C#N
InChIInChI=1S/C13H12N4O2/c1-2-19-13(18)12-11(8-14)17(16-15-12)9-10-6-4-3-5-7-10/h3-7H,2,9H2,1H3
InChIKeyNFZVIWDKOWGPOB-UHFFFAOYSA-N
XLogP1.37
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-cyanotriazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-cyanotriazole-4-carboxylate (CID 134912440) is ethyl 1-benzyl-5-cyanotriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-cyanotriazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-cyanotriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccccc2)c1C#N.
What is the InChIKey of ethyl 1-benzyl-5-cyanotriazole-4-carboxylate?
The InChIKey is NFZVIWDKOWGPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-2-19-13(18)12-11(8-14)17(16-15-12)9-10-6-4-3-5-7-10/h3-7H,2,9H2,1H3.
What are the key properties of ethyl 1-benzyl-5-cyanotriazole-4-carboxylate?
ethyl 1-benzyl-5-cyanotriazole-4-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-cyanotriazole-4-carboxylate is sourced from PubChem (CID 134912440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).