3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one

C14H20N8O — CID 137267431

IUPAC3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)c1nnc2ccc(NCCCc3n[nH]c(=O)[nH]3)nn12
InChIInChI=1S/C14H20N8O/c1-14(2,3)12-19-18-11-7-6-9(21-22(11)12)15-8-4-5-10-16-13(23)20-17-10/h6-7H,4-5,8H2,1-3H3,(H,15,21)(H2,16,17,20,23)
InChIKeyYCUDHOBOIDNQJY-UHFFFAOYSA-N
MW316.37 g/mol
LogP0.88
Rot. Bonds5

About 3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137267431) has the molecular formula C14H20N8O and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137267431
Molecular FormulaC14H20N8O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Name3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)c1nnc2ccc(NCCCc3n[nH]c(=O)[nH]3)nn12
InChIInChI=1S/C14H20N8O/c1-14(2,3)12-19-18-11-7-6-9(21-22(11)12)15-8-4-5-10-16-13(23)20-17-10/h6-7H,4-5,8H2,1-3H3,(H,15,21)(H2,16,17,20,23)
InChIKeyYCUDHOBOIDNQJY-UHFFFAOYSA-N
XLogP0.88
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-tert-butyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488471
3-tert-butyl-N-(2-morpholin-4-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133487996
N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide
CID 133489213
5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol
CID 107302564
3-tert-butyl-N-[3-(2,3-dihydroindol-1-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489463
3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488187
N-[3-(3-fluorophenyl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133295888
3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488234
N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133475360
3-tert-butyl-N-(2-methyl-2-pyridin-3-ylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 136547851
methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133493565
N',N'-diethyl-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethane-1,2-diamine
CID 35870058

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137267431) is 3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)(C)c1nnc2ccc(NCCCc3n[nH]c(=O)[nH]3)nn12.
What is the InChIKey of 3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is YCUDHOBOIDNQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N8O/c1-14(2,3)12-19-18-11-7-6-9(21-22(11)12)15-8-4-5-10-16-13(23)20-17-10/h6-7H,4-5,8H2,1-3H3,(H,15,21)(H2,16,17,20,23).
What are the key properties of 3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 316.37 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137267431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).