tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

C21H21N5O2 — CID 53496819

IUPACtert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3cn(Cc4ccccc4)nn3)ccnc21
InChIInChI=1S/C21H21N5O2/c1-21(2,3)28-20(27)26-12-10-17-16(9-11-22-19(17)26)18-14-25(24-23-18)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3
InChIKeyDBCAWFIWKFDZNM-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 53496819) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID53496819
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Nametert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3cn(Cc4ccccc4)nn3)ccnc21
InChIInChI=1S/C21H21N5O2/c1-21(2,3)28-20(27)26-12-10-17-16(9-11-22-19(17)26)18-14-25(24-23-18)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3
InChIKeyDBCAWFIWKFDZNM-UHFFFAOYSA-N
XLogP4.13
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate
CID 58298320
tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate
CID 68738058
1-benzyltriazole-4-carbonyl chloride
CID 87720228
N-[(1-benzyltriazol-4-yl)methyl]-2-phenoxyacetamide
CID 102109795
tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 168898551
tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 11132071
tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
CID 146296445
tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 71748494
tert-butyl 4-bromo-7-phenylmethoxyindole-1-carboxylate
CID 171703218
tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate
CID 101490574
2-(1-benzyltriazol-4-yl)benzaldehyde
CID 86652420
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 53496819) is tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(-c3cn(Cc4ccccc4)nn3)ccnc21.
What is the InChIKey of tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is DBCAWFIWKFDZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-21(2,3)28-20(27)26-12-10-17-16(9-11-22-19(17)26)18-14-25(24-23-18)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3.
What are the key properties of tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 53496819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).