tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate

C15H22ClN5O2 — CID 87424372

IUPACtert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1nnc2ccc(Cl)nn12)C(C)(C)C
InChIInChI=1S/C15H22ClN5O2/c1-14(2,3)20(13(22)23-15(4,5)6)9-12-18-17-11-8-7-10(16)19-21(11)12/h7-8H,9H2,1-6H3
InChIKeyWJDORQCINXSQDA-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate

tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate (PubChem CID 87424372) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate
PubChem CID87424372
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC Nametert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1nnc2ccc(Cl)nn12)C(C)(C)C
InChIInChI=1S/C15H22ClN5O2/c1-14(2,3)20(13(22)23-15(4,5)6)9-12-18-17-11-8-7-10(16)19-21(11)12/h7-8H,9H2,1-6H3
InChIKeyWJDORQCINXSQDA-UHFFFAOYSA-N
XLogP3.31
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate (CID 87424372) is tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1nnc2ccc(Cl)nn12)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate?
The InChIKey is WJDORQCINXSQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O2/c1-14(2,3)20(13(22)23-15(4,5)6)9-12-18-17-11-8-7-10(16)19-21(11)12/h7-8H,9H2,1-6H3.
What are the key properties of tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate?
tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate has a molecular weight of 339.83 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate is sourced from PubChem (CID 87424372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).