4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide

C30H28N6O — CID 166388188

IUPAC4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2nc(-c3ccc(CN(C)C)cc3)nc2-c2ccc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C30H28N6O/c1-31-30(37)24-13-16-26(17-14-24)36-29(27-18-15-25(19-32-27)22-7-5-4-6-8-22)33-28(34-36)23-11-9-21(10-12-23)20-35(2)3/h4-19H,20H2,1-3H3,(H,31,37)
InChIKeyCXBJGOMHUYDFFI-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.08
Rot. Bonds7

About 4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide

4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide (PubChem CID 166388188) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide
PubChem CID166388188
Molecular FormulaC30H28N6O
Molecular Weight488.60 g/mol
Exact Mass488.23
IUPAC Name4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2nc(-c3ccc(CN(C)C)cc3)nc2-c2ccc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C30H28N6O/c1-31-30(37)24-13-16-26(17-14-24)36-29(27-18-15-25(19-32-27)22-7-5-4-6-8-22)33-28(34-36)23-11-9-21(10-12-23)20-35(2)3/h4-19H,20H2,1-3H3,(H,31,37)
InChIKeyCXBJGOMHUYDFFI-UHFFFAOYSA-N
XLogP5.08
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide?
The IUPAC name of 4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide (CID 166388188) is 4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide?
The canonical SMILES for 4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2nc(-c3ccc(CN(C)C)cc3)nc2-c2ccc(-c3ccccc3)cn2)cc1.
What is the InChIKey of 4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide?
The InChIKey is CXBJGOMHUYDFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O/c1-31-30(37)24-13-16-26(17-14-24)36-29(27-18-15-25(19-32-27)22-7-5-4-6-8-22)33-28(34-36)23-11-9-21(10-12-23)20-35(2)3/h4-19H,20H2,1-3H3,(H,31,37).
What are the key properties of 4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide?
4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide has a molecular weight of 488.60 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(dimethylamino)methyl]phenyl]-5-(5-phenyl-2-pyridinyl)-1,2,4-triazol-1-yl]-N-methylbenzamide is sourced from PubChem (CID 166388188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).