tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate

C17H22BrN5O2 — CID 138484435

IUPACtert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(c1cccnc1Br)n1nnc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H22BrN5O2/c1-11(12-6-5-8-19-15(12)18)23-14-7-9-22(10-13(14)20-21-23)16(24)25-17(2,3)4/h5-6,8,11H,7,9-10H2,1-4H3
InChIKeyOBJMBENDXKRRJD-UHFFFAOYSA-N
MW408.30 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 138484435) has the molecular formula C17H22BrN5O2 and a molecular weight of 408.30 g/mol. Its IUPAC name is tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate
PubChem CID138484435
Molecular FormulaC17H22BrN5O2
Molecular Weight408.30 g/mol
Exact Mass407.10
IUPAC Nametert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(c1cccnc1Br)n1nnc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H22BrN5O2/c1-11(12-6-5-8-19-15(12)18)23-14-7-9-22(10-13(14)20-21-23)16(24)25-17(2,3)4/h5-6,8,11H,7,9-10H2,1-4H3
InChIKeyOBJMBENDXKRRJD-UHFFFAOYSA-N
XLogP3.34
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 1-methyl-3-(2-propan-2-yl-3-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 168800107
5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 168818651
tert-butyl 2-(6-bromo-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 175639913
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate
CID 90314813
tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125456888
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542
tert-butyl 5-amino-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 71700032
tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 156776138
tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate
CID 77441244
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate (CID 138484435) is tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate is CC(c1cccnc1Br)n1nnc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is OBJMBENDXKRRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O2/c1-11(12-6-5-8-19-15(12)18)23-14-7-9-22(10-13(14)20-21-23)16(24)25-17(2,3)4/h5-6,8,11H,7,9-10H2,1-4H3.
What are the key properties of tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 408.30 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 138484435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).