3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C19H22IN5 — CID 133491971

IUPAC3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1nnc2ccc(N3CCCC3c3ccc(I)cc3)nn12
InChIInChI=1S/C19H22IN5/c1-19(2,3)18-22-21-16-10-11-17(23-25(16)18)24-12-4-5-15(24)13-6-8-14(20)9-7-13/h6-11,15H,4-5,12H2,1-3H3
InChIKeyNVMWICOEHKFHPF-UHFFFAOYSA-N
MW447.32 g/mol
LogP4.37
Rot. Bonds2

About 3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133491971) has the molecular formula C19H22IN5 and a molecular weight of 447.32 g/mol. Its IUPAC name is 3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133491971
Molecular FormulaC19H22IN5
Molecular Weight447.32 g/mol
Exact Mass447.09
IUPAC Name3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1nnc2ccc(N3CCCC3c3ccc(I)cc3)nn12
InChIInChI=1S/C19H22IN5/c1-19(2,3)18-22-21-16-10-11-17(23-25(16)18)24-12-4-5-15(24)13-6-8-14(20)9-7-13/h6-11,15H,4-5,12H2,1-3H3
InChIKeyNVMWICOEHKFHPF-UHFFFAOYSA-N
XLogP4.37
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 133491971) is 3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)(C)c1nnc2ccc(N3CCCC3c3ccc(I)cc3)nn12.
What is the InChIKey of 3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is NVMWICOEHKFHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN5/c1-19(2,3)18-22-21-16-10-11-17(23-25(16)18)24-12-4-5-15(24)13-6-8-14(20)9-7-13/h6-11,15H,4-5,12H2,1-3H3.
What are the key properties of 3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 447.32 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[2-(4-iodophenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133491971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).