tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate

C15H15N5O3 — CID 18975311

IUPACtert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=O)c2cc(-n3cnnc3)ncc21
InChIInChI=1S/C15H15N5O3/c1-15(2,3)23-14(22)20-6-10(7-21)11-4-13(16-5-12(11)20)19-8-17-18-9-19/h4-9H,1-3H3
InChIKeyNXWFDFVBDYGSGR-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 18975311) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID18975311
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Nametert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=O)c2cc(-n3cnnc3)ncc21
InChIInChI=1S/C15H15N5O3/c1-15(2,3)23-14(22)20-6-10(7-21)11-4-13(16-5-12(11)20)19-8-17-18-9-19/h4-9H,1-3H3
InChIKeyNXWFDFVBDYGSGR-UHFFFAOYSA-N
XLogP2.21
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate (CID 18975311) is tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(C=O)c2cc(-n3cnnc3)ncc21.
What is the InChIKey of tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is NXWFDFVBDYGSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-15(2,3)23-14(22)20-6-10(7-21)11-4-13(16-5-12(11)20)19-8-17-18-9-19/h4-9H,1-3H3.
What are the key properties of tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 313.32 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-5-(1,2,4-triazol-4-yl)pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 18975311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).