tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate

C20H24N6O2 — CID 86815345

IUPACtert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C20H24N6O2/c1-20(2,3)28-19(27)22-14-8-7-13-21-16-11-12-17-23-24-18(26(17)25-16)15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,21,25)(H,22,27)/b8-7+
InChIKeySIGYRPGJXKNPTK-BQYQJAHWSA-N
MW380.45 g/mol
LogP3.28
Rot. Bonds6

About tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate (PubChem CID 86815345) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate
PubChem CID86815345
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Nametert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C20H24N6O2/c1-20(2,3)28-19(27)22-14-8-7-13-21-16-11-12-17-23-24-18(26(17)25-16)15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,21,25)(H,22,27)/b8-7+
InChIKeySIGYRPGJXKNPTK-BQYQJAHWSA-N
XLogP3.28
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-yl]methyl]carbamate
CID 133397117
N-(3-methylsulfanylpropyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133304991
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866
N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 25283360
tert-butyl N-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]carbamate
CID 139028210
3-methyl-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]butanamide
CID 25283366
tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate
CID 107253094
tert-butyl N-[3-(2H-indazol-3-yl)prop-2-enyl]carbamate
CID 169467636
tert-butyl N-[2-(tetrazolo[1,5-b]pyridazin-6-ylamino)ethyl]carbamate
CID 47453715
tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate
CID 107253108
4-methoxy-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]benzamide
CID 25283344
N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 166296830

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate (CID 86815345) is tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNc1ccc2nnc(-c3ccccc3)n2n1.
What is the InChIKey of tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate?
The InChIKey is SIGYRPGJXKNPTK-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-20(2,3)28-19(27)22-14-8-7-13-21-16-11-12-17-23-24-18(26(17)25-16)15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,21,25)(H,22,27)/b8-7+.
What are the key properties of tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate has a molecular weight of 380.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate is sourced from PubChem (CID 86815345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).