tert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate

C15H22IN5O3 — CID 137476187

IUPACtert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C2=NC(I)C3C(=O)NC=NN23)C1
InChIInChI=1S/C15H22IN5O3/c1-15(2,3)24-14(23)20-6-4-5-9(7-20)12-19-11(16)10-13(22)17-8-18-21(10)12/h8-11H,4-7H2,1-3H3,(H,17,18,22)
InChIKeyBSCGUBQNFQHPQP-UHFFFAOYSA-N
MW447.28 g/mol
LogP1.55
Rot. Bonds1

About tert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate

tert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate (PubChem CID 137476187) has the molecular formula C15H22IN5O3 and a molecular weight of 447.28 g/mol. Its IUPAC name is tert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
PubChem CID137476187
Molecular FormulaC15H22IN5O3
Molecular Weight447.28 g/mol
Exact Mass447.08
IUPAC Nametert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C2=NC(I)C3C(=O)NC=NN23)C1
InChIInChI=1S/C15H22IN5O3/c1-15(2,3)24-14(23)20-6-4-5-9(7-20)12-19-11(16)10-13(22)17-8-18-21(10)12/h8-11H,4-7H2,1-3H3,(H,17,18,22)
InChIKeyBSCGUBQNFQHPQP-UHFFFAOYSA-N
XLogP1.55
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
tert-butyl 3-(2,4-dioxo-1H-pyridin-3-yl)piperidine-1-carboxylate
CID 175062409
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354
tert-butyl 3-(2,2-dimethyl-3H-pyridin-4-yl)piperidine-1-carboxylate
CID 163704330
tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate
CID 163321047
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate
CID 137137137

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate (CID 137476187) is tert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C2=NC(I)C3C(=O)NC=NN23)C1.
What is the InChIKey of tert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The InChIKey is BSCGUBQNFQHPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN5O3/c1-15(2,3)24-14(23)20-6-4-5-9(7-20)12-19-11(16)10-13(22)17-8-18-21(10)12/h8-11H,4-7H2,1-3H3,(H,17,18,22).
What are the key properties of tert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
tert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate has a molecular weight of 447.28 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-iodo-4-oxo-4a,5-dihydro-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 137476187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).