ethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate

C12H11N5O2 — CID 127029990

IUPACethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2c[nH]c3ncccc23)nn1
InChIInChI=1S/C12H11N5O2/c1-2-19-12(18)9-7-17(16-15-9)10-6-14-11-8(10)4-3-5-13-11/h3-7H,2H2,1H3,(H,13,14)
InChIKeyUMXLGGQGTFOFLT-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.32
Rot. Bonds3

About ethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate

ethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate (PubChem CID 127029990) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is ethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate
PubChem CID127029990
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Nameethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2c[nH]c3ncccc23)nn1
InChIInChI=1S/C12H11N5O2/c1-2-19-12(18)9-7-17(16-15-9)10-6-14-11-8(10)4-3-5-13-11/h3-7H,2H2,1H3,(H,13,14)
InChIKeyUMXLGGQGTFOFLT-UHFFFAOYSA-N
XLogP1.32
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(2-methoxyethyl)-5-methyltriazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 142744332
[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazol-4-yl]methanol
CID 127030003
Ethyl 7-[[2-(6-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propylimidazo[1,2-c]pyrimidine-3-carboxylate
CID 11189011
7-[2-(6-Fluoro-pyridin-2-yl)-imidazol-1-ylmethyl]-8-propyl-imidazo[1,2-c]pyrimidine-2-carboxylic acid ethyl ester
CID 11361822
methyl 5-[(2-ethylpyrazol-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 70866036
ethyl 2-[4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)cyclohexylidene]acetate
CID 136341328
US10294229, Example 2
CID 124160547
ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate
CID 142744321
4-[1-(2-methoxyethyl)-5-methyltriazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 142744344
US11136337, Example 1.1
CID 139382057
ethyl 5-amino-2-(1H-indol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 162644131
ethyl 7-(1H-indol-3-yl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 139231005

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate (CID 127029990) is ethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2c[nH]c3ncccc23)nn1.
What is the InChIKey of ethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate?
The InChIKey is UMXLGGQGTFOFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-2-19-12(18)9-7-17(16-15-9)10-6-14-11-8(10)4-3-5-13-11/h3-7H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate?
ethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate has a molecular weight of 257.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazole-4-carboxylate is sourced from PubChem (CID 127029990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).