N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide

C22H25N9O — CID 126922369

IUPACN-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide
SMILESCC(C)(C)c1nnc2ccc(N3CC(CNC(=O)c4cnn(-c5ccccc5)n4)C3)nn12
InChIInChI=1S/C22H25N9O/c1-22(2,3)21-26-25-18-9-10-19(28-30(18)21)29-13-15(14-29)11-23-20(32)17-12-24-31(27-17)16-7-5-4-6-8-16/h4-10,12,15H,11,13-14H2,1-3H3,(H,23,32)
InChIKeyMQVXWCSEMRJFLP-UHFFFAOYSA-N
MW431.50 g/mol
LogP1.87
Rot. Bonds5

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

N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide (PubChem CID 126922369) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide
PubChem CID126922369
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC NameN-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide
SMILESCC(C)(C)c1nnc2ccc(N3CC(CNC(=O)c4cnn(-c5ccccc5)n4)C3)nn12
InChIInChI=1S/C22H25N9O/c1-22(2,3)21-26-25-18-9-10-19(28-30(18)21)29-13-15(14-29)11-23-20(32)17-12-24-31(27-17)16-7-5-4-6-8-16/h4-10,12,15H,11,13-14H2,1-3H3,(H,23,32)
InChIKeyMQVXWCSEMRJFLP-UHFFFAOYSA-N
XLogP1.87
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
CID 126922420
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 126922397
1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 126922614
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3-methylquinoxalin-2-amine
CID 126922482
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]thian-4-amine
CID 126922606
6-tert-butyl-N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]pyridazin-3-amine
CID 126922492
1-[[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]cyclohexan-1-ol
CID 126922638
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N,1-dimethyltriazole-4-carboxamide
CID 126922663
2-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 126922534
N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 126922688
2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-N-methylacetamide
CID 133492226
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-phenylpiperidine-3-carboxamide
CID 133488886

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide (CID 126922369) is N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide is CC(C)(C)c1nnc2ccc(N3CC(CNC(=O)c4cnn(-c5ccccc5)n4)C3)nn12.
What is the InChIKey of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is MQVXWCSEMRJFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O/c1-22(2,3)21-26-25-18-9-10-19(28-30(18)21)29-13-15(14-29)11-23-20(32)17-12-24-31(27-17)16-7-5-4-6-8-16/h4-10,12,15H,11,13-14H2,1-3H3,(H,23,32).
What are the key properties of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide?
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 126922369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).