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

C13H19N5O2 — CID 66121425

IUPACethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(CC)nn2CC)n(C)n1
InChIInChI=1S/C13H19N5O2/c1-5-9-8-10(18(6-2)15-9)12-14-11(16-17(12)4)13(19)20-7-3/h8H,5-7H2,1-4H3
InChIKeyCKWNPPRJQRRYLG-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.44
Rot. Bonds5

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

ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 66121425) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID66121425
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Nameethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(CC)nn2CC)n(C)n1
InChIInChI=1S/C13H19N5O2/c1-5-9-8-10(18(6-2)15-9)12-14-11(16-17(12)4)13(19)20-7-3/h8H,5-7H2,1-4H3
InChIKeyCKWNPPRJQRRYLG-UHFFFAOYSA-N
XLogP1.44
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(3-ethyl-1-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66122523
ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 103512045
ethyl 5-(1,5-dimethylpyrazol-4-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55183640
ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate
CID 63382046
ethyl 5-(2-bromo-4-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382090
ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate
CID 63382252
ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 63381925
ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 65216252
ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382531
ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182741
ethyl 5-(5-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182559
ethyl 5-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1-methyl-1,2,4-triazole-3-carboxylate
CID 66158183

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 66121425) is ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2cc(CC)nn2CC)n(C)n1.
What is the InChIKey of ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is CKWNPPRJQRRYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-5-9-8-10(18(6-2)15-9)12-14-11(16-17(12)4)13(19)20-7-3/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 277.33 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-diethylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 66121425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).