ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate

C7H8N4O2 — CID 136575652

IUPACethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC#N)n1
InChIInChI=1S/C7H8N4O2/c1-2-13-7(12)6-9-5(3-4-8)10-11-6/h2-3H2,1H3,(H,9,10,11)
InChIKeyQCOCBASJZWLQAJ-UHFFFAOYSA-N
MW180.17 g/mol
LogP0.05
Rot. Bonds3

About ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 136575652) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID136575652
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Nameethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC#N)n1
InChIInChI=1S/C7H8N4O2/c1-2-13-7(12)6-9-5(3-4-8)10-11-6/h2-3H2,1H3,(H,9,10,11)
InChIKeyQCOCBASJZWLQAJ-UHFFFAOYSA-N
XLogP0.05
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate (CID 136575652) is ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(CC#N)n1.
What is the InChIKey of ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is QCOCBASJZWLQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-2-13-7(12)6-9-5(3-4-8)10-11-6/h2-3H2,1H3,(H,9,10,11).
What are the key properties of ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 180.17 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 136575652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).