ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate

C11H12N4O2 — CID 15459344

IUPACethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(C)ccn2)nn1
InChIInChI=1S/C11H12N4O2/c1-3-17-11(16)9-7-15(14-13-9)10-6-8(2)4-5-12-10/h4-7H,3H2,1-2H3
InChIKeyGVDDSVYMKJBVMN-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.15
Rot. Bonds3

About ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate

ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate (PubChem CID 15459344) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate
PubChem CID15459344
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Nameethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(C)ccn2)nn1
InChIInChI=1S/C11H12N4O2/c1-3-17-11(16)9-7-15(14-13-9)10-6-8(2)4-5-12-10/h4-7H,3H2,1-2H3
InChIKeyGVDDSVYMKJBVMN-UHFFFAOYSA-N
XLogP1.15
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate (CID 15459344) is ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2cc(C)ccn2)nn1.
What is the InChIKey of ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate?
The InChIKey is GVDDSVYMKJBVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-3-17-11(16)9-7-15(14-13-9)10-6-8(2)4-5-12-10/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate?
ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate is sourced from PubChem (CID 15459344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).