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

C23H23N5O — CID 7532390

IUPAC4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESCc1nnc2ccc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nn12
InChIInChI=1S/C23H23N5O/c1-15-25-26-21-14-13-20(27-28(15)21)16-7-11-19(12-8-16)24-22(29)17-5-9-18(10-6-17)23(2,3)4/h5-14H,1-4H3,(H,24,29)
InChIKeyVBNANYXNYDLLEY-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.65
Rot. Bonds3

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

4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 7532390) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
PubChem CID7532390
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESCc1nnc2ccc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nn12
InChIInChI=1S/C23H23N5O/c1-15-25-26-21-14-13-20(27-28(15)21)16-7-11-19(12-8-16)24-22(29)17-5-9-18(10-6-17)23(2,3)4/h5-14H,1-4H3,(H,24,29)
InChIKeyVBNANYXNYDLLEY-UHFFFAOYSA-N
XLogP4.65
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 7532390) is 4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is Cc1nnc2ccc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nn12.
What is the InChIKey of 4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The InChIKey is VBNANYXNYDLLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-15-25-26-21-14-13-20(27-28(15)21)16-7-11-19(12-8-16)24-22(29)17-5-9-18(10-6-17)23(2,3)4/h5-14H,1-4H3,(H,24,29).
What are the key properties of 4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 385.47 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 7532390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).