ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate

C10H10N4O2 — CID 63381274

IUPACethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C10H10N4O2/c1-2-16-10(15)9-12-8(13-14-9)7-4-3-5-11-6-7/h3-6H,2H2,1H3,(H,12,13,14)
InChIKeyYYBZOGZYIMDIRE-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.04
Rot. Bonds3

About ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate

ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate (PubChem CID 63381274) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate
PubChem CID63381274
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Nameethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C10H10N4O2/c1-2-16-10(15)9-12-8(13-14-9)7-4-3-5-11-6-7/h3-6H,2H2,1H3,(H,12,13,14)
InChIKeyYYBZOGZYIMDIRE-UHFFFAOYSA-N
XLogP1.04
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381918
ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate
CID 55184918
ethyl 4-pyridin-3-yl-1,3-thiazole-2-carboxylate;hydrobromide
CID 71756591
ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 104699013
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643
ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
CID 63381269
ethyl 2-methyl-6-pyridin-3-ylpyridine-3-carboxylate
CID 112561966
ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82832838
ethyl 4-pyridin-3-yl-1H-pyrrole-3-carboxylate
CID 53404665
(2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid
CID 97114136
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl 3-(3-cyclohexa-1,3-dien-1-ylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 143049124

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate (CID 63381274) is ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cccnc2)n[nH]1.
What is the InChIKey of ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is YYBZOGZYIMDIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-2-16-10(15)9-12-8(13-14-9)7-4-3-5-11-6-7/h3-6H,2H2,1H3,(H,12,13,14).
What are the key properties of ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 218.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 63381274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).