methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate

C21H17N5O3 — CID 121036330

IUPACmethyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1
InChIInChI=1S/C21H17N5O3/c1-13-23-24-19-11-10-18(25-26(13)19)16-4-3-5-17(12-16)22-20(27)14-6-8-15(9-7-14)21(28)29-2/h3-12H,1-2H3,(H,22,27)
InChIKeyDSLWCCWXNOFRJV-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.14
Rot. Bonds4

About methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate

methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate (PubChem CID 121036330) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate
PubChem CID121036330
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Namemethyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1
InChIInChI=1S/C21H17N5O3/c1-13-23-24-19-11-10-18(25-26(13)19)16-4-3-5-17(12-16)22-20(27)14-6-8-15(9-7-14)21(28)29-2/h3-12H,1-2H3,(H,22,27)
InChIKeyDSLWCCWXNOFRJV-UHFFFAOYSA-N
XLogP3.14
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

4-fluoro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532465
3-methyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532492
4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532442
N-[2-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]-2-oxoethyl]benzamide
CID 121036304
3-cyano-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036320
2-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532509
N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,2-oxazole-5-carboxamide
CID 121036367
N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide
CID 7532485
4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873318
4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532390
N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 121036374
3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide
CID 135813051

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate (CID 121036330) is methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1.
What is the InChIKey of methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate?
The InChIKey is DSLWCCWXNOFRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-13-23-24-19-11-10-18(25-26(13)19)16-4-3-5-17(12-16)22-20(27)14-6-8-15(9-7-14)21(28)29-2/h3-12H,1-2H3,(H,22,27).
What are the key properties of methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate?
methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate has a molecular weight of 387.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 121036330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).