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

C8H10N4O2 — CID 136576257

IUPACethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CC#N)n(C)n1
InChIInChI=1S/C8H10N4O2/c1-3-14-8(13)7-10-6(4-5-9)12(2)11-7/h3-4H2,1-2H3
InChIKeyVBNUCKJCARUAPV-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.06
Rot. Bonds3

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

ethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 136576257) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is ethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID136576257
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Nameethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CC#N)n(C)n1
InChIInChI=1S/C8H10N4O2/c1-3-14-8(13)7-10-6(4-5-9)12(2)11-7/h3-4H2,1-2H3
InChIKeyVBNUCKJCARUAPV-UHFFFAOYSA-N
XLogP0.06
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 136576257) is ethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(CC#N)n(C)n1.
What is the InChIKey of ethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is VBNUCKJCARUAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-3-14-8(13)7-10-6(4-5-9)12(2)11-7/h3-4H2,1-2H3.
What are the key properties of ethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 194.19 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyanomethyl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 136576257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).