ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate

C14H20N4O2 — CID 105422041

IUPACethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ncnn1CC(C)C
InChIInChI=1S/C14H20N4O2/c1-4-20-14(19)12-6-5-7-17(12)9-13-15-10-16-18(13)8-11(2)3/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyYFJSFNQBNTXIGZ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.96
Rot. Bonds6

About ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate

ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate (PubChem CID 105422041) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate
PubChem CID105422041
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Nameethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ncnn1CC(C)C
InChIInChI=1S/C14H20N4O2/c1-4-20-14(19)12-6-5-7-17(12)9-13-15-10-16-18(13)8-11(2)3/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyYFJSFNQBNTXIGZ-UHFFFAOYSA-N
XLogP1.96
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-2-yl]propan-2-amine
CID 66404253
ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
CID 102604439
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 102604433
N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-2-yl]ethanamine
CID 79102342
ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate
CID 105421687
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
ethyl 1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 105422066
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrrole-2-carboxylate
CID 107044007
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030
ethyl 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylate
CID 105421898
ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422073
ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate
CID 105421966

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate (CID 105422041) is ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1ncnn1CC(C)C.
What is the InChIKey of ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate?
The InChIKey is YFJSFNQBNTXIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-4-20-14(19)12-6-5-7-17(12)9-13-15-10-16-18(13)8-11(2)3/h5-7,10-11H,4,8-9H2,1-3H3.
What are the key properties of ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate?
ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 105422041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).