tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate

C14H18ClN5O2 — CID 21345708

IUPACtert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnc3ccc(Cl)nn23)C1
InChIInChI=1S/C14H18ClN5O2/c1-14(2,3)22-13(21)19-7-6-9(8-19)12-17-16-11-5-4-10(15)18-20(11)12/h4-5,9H,6-8H2,1-3H3
InChIKeyDRVZMAQGFVJCTK-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 21345708) has the molecular formula C14H18ClN5O2 and a molecular weight of 323.78 g/mol. Its IUPAC name is tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate
PubChem CID21345708
Molecular FormulaC14H18ClN5O2
Molecular Weight323.78 g/mol
Exact Mass323.11
IUPAC Nametert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nnc3ccc(Cl)nn23)C1
InChIInChI=1S/C14H18ClN5O2/c1-14(2,3)22-13(21)19-7-6-9(8-19)12-17-16-11-5-4-10(15)18-20(11)12/h4-5,9H,6-8H2,1-3H3
InChIKeyDRVZMAQGFVJCTK-UHFFFAOYSA-N
XLogP2.50
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate (CID 21345708) is tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nnc3ccc(Cl)nn23)C1.
What is the InChIKey of tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is DRVZMAQGFVJCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O2/c1-14(2,3)22-13(21)19-7-6-9(8-19)12-17-16-11-5-4-10(15)18-20(11)12/h4-5,9H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 21345708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).