2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide

C21H18N6O — CID 166400331

IUPAC2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide
SMILESCc1ccc(-c2cn(Cc3cccnn3)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C21H18N6O/c1-15-9-10-16(12-19(15)21(28)23-17-6-3-2-4-7-17)20-14-27(26-25-20)13-18-8-5-11-22-24-18/h2-12,14H,13H2,1H3,(H,23,28)
InChIKeyIJCDCRDBHOBYHA-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.34
Rot. Bonds5

About 2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide

2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide (PubChem CID 166400331) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide
PubChem CID166400331
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide
SMILESCc1ccc(-c2cn(Cc3cccnn3)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C21H18N6O/c1-15-9-10-16(12-19(15)21(28)23-17-6-3-2-4-7-17)20-14-27(26-25-20)13-18-8-5-11-22-24-18/h2-12,14H,13H2,1H3,(H,23,28)
InChIKeyIJCDCRDBHOBYHA-UHFFFAOYSA-N
XLogP3.34
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide?
The IUPAC name of 2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide (CID 166400331) is 2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide.
What is the SMILES notation for 2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide?
The canonical SMILES for 2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide is Cc1ccc(-c2cn(Cc3cccnn3)nn2)cc1C(=O)Nc1ccccc1.
What is the InChIKey of 2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide?
The InChIKey is IJCDCRDBHOBYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-15-9-10-16(12-19(15)21(28)23-17-6-3-2-4-7-17)20-14-27(26-25-20)13-18-8-5-11-22-24-18/h2-12,14H,13H2,1H3,(H,23,28).
What are the key properties of 2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide?
2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide has a molecular weight of 370.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide is sourced from PubChem (CID 166400331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).