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

C12H11N5O2 — CID 55229827

IUPACethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C#N)cn2)n(C)n1
InChIInChI=1S/C12H11N5O2/c1-3-19-12(18)10-15-11(17(2)16-10)9-5-4-8(6-13)7-14-9/h4-5,7H,3H2,1-2H3
InChIKeyCBWDAMPPRLULHG-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.93
Rot. Bonds3

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

ethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 55229827) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is ethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID55229827
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Nameethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C#N)cn2)n(C)n1
InChIInChI=1S/C12H11N5O2/c1-3-19-12(18)10-15-11(17(2)16-10)9-5-4-8(6-13)7-14-9/h4-5,7H,3H2,1-2H3
InChIKeyCBWDAMPPRLULHG-UHFFFAOYSA-N
XLogP0.93
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 55229827) is ethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2ccc(C#N)cn2)n(C)n1.
What is the InChIKey of ethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is CBWDAMPPRLULHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-3-19-12(18)10-15-11(17(2)16-10)9-5-4-8(6-13)7-14-9/h4-5,7H,3H2,1-2H3.
What are the key properties of ethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 257.25 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-cyano-2-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 55229827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).