tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate

C20H23BrN6O2 — CID 89494288

IUPACtert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3nnc4ccc(Br)nc43)cc2)CC1
InChIInChI=1S/C20H23BrN6O2/c1-20(2,3)29-19(28)26-12-10-25(11-13-26)14-4-6-15(7-5-14)27-18-16(23-24-27)8-9-17(21)22-18/h4-9H,10-13H2,1-3H3
InChIKeyYNRVGBLGDOKKIG-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate (PubChem CID 89494288) has the molecular formula C20H23BrN6O2 and a molecular weight of 459.35 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate
PubChem CID89494288
Molecular FormulaC20H23BrN6O2
Molecular Weight459.35 g/mol
Exact Mass458.11
IUPAC Nametert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3nnc4ccc(Br)nc43)cc2)CC1
InChIInChI=1S/C20H23BrN6O2/c1-20(2,3)29-19(28)26-12-10-25(11-13-26)14-4-6-15(7-5-14)27-18-16(23-24-27)8-9-17(21)22-18/h4-9H,10-13H2,1-3H3
InChIKeyYNRVGBLGDOKKIG-UHFFFAOYSA-N
XLogP3.64
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate
CID 153399490
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate
CID 171778034
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate (CID 89494288) is tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-n3nnc4ccc(Br)nc43)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is YNRVGBLGDOKKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O2/c1-20(2,3)29-19(28)26-12-10-25(11-13-26)14-4-6-15(7-5-14)27-18-16(23-24-27)8-9-17(21)22-18/h4-9H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 459.35 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 89494288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).