diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate

C12H14N4O4 — CID 101478671

IUPACdiethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1cn(-c2ncn[nH]2)cc1C(=O)OCC
InChIInChI=1S/C12H14N4O4/c1-3-19-10(17)8-5-16(12-13-7-14-15-12)6-9(8)11(18)20-4-2/h5-7H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyPQLLOTIYANPDEH-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.95
Rot. Bonds5

About diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate

diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate (PubChem CID 101478671) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate
PubChem CID101478671
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Namediethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1cn(-c2ncn[nH]2)cc1C(=O)OCC
InChIInChI=1S/C12H14N4O4/c1-3-19-10(17)8-5-16(12-13-7-14-15-12)6-9(8)11(18)20-4-2/h5-7H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyPQLLOTIYANPDEH-UHFFFAOYSA-N
XLogP0.95
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate
CID 70278800
ethyl 5-[2-(methylamino)ethyl]-1H-pyrazole-4-carboxylate
CID 175411581
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 799674
ethyl 5-[(2-amino-2-methylpropanoyl)amino]-1H-pyrazole-4-carboxylate
CID 110479995
ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 7454231
diethyl 1-(diethylamino)pyrrole-3,4-dicarboxylate
CID 101478665
ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate
CID 145046879
ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate
CID 123571430
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 2,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7784929
diethyl 1-cyclopropylpyrrole-3,4-dicarboxylate
CID 86258713

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate (CID 101478671) is diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate is CCOC(=O)c1cn(-c2ncn[nH]2)cc1C(=O)OCC.
What is the InChIKey of diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate?
The InChIKey is PQLLOTIYANPDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-3-19-10(17)8-5-16(12-13-7-14-15-12)6-9(8)11(18)20-4-2/h5-7H,3-4H2,1-2H3,(H,13,14,15).
What are the key properties of diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate?
diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate has a molecular weight of 278.27 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(1H-1,2,4-triazol-5-yl)pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 101478671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).