[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone

C23H22N6O — CID 3911196

IUPAC[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
SMILESCN(C)c1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2ccncc2)cc1
InChIInChI=1S/C23H22N6O/c1-28(2)20-10-8-17(9-11-20)16-25-23-26-21(18-6-4-3-5-7-18)27-29(23)22(30)19-12-14-24-15-13-19/h3-15H,16H2,1-2H3,(H,25,26,27)
InChIKeySXGFBSXOAPZDDY-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.71
Rot. Bonds6

About [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone

[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone (PubChem CID 3911196) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
PubChem CID3911196
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
SMILESCN(C)c1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2ccncc2)cc1
InChIInChI=1S/C23H22N6O/c1-28(2)20-10-8-17(9-11-20)16-25-23-26-21(18-6-4-3-5-7-18)27-29(23)22(30)19-12-14-24-15-13-19/h3-15H,16H2,1-2H3,(H,25,26,27)
InChIKeySXGFBSXOAPZDDY-UHFFFAOYSA-N
XLogP3.71
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 2972353
[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5126555
[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3975096
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3922831
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 71253575
[5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
CID 71253521
[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3432212
2-(4-chlorophenoxy)-1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone
CID 4986110
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 5227786
(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 1294985
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3896976
N-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
CID 3915926

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone (CID 3911196) is [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone is CN(C)c1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2ccncc2)cc1.
What is the InChIKey of [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone?
The InChIKey is SXGFBSXOAPZDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-28(2)20-10-8-17(9-11-20)16-25-23-26-21(18-6-4-3-5-7-18)27-29(23)22(30)19-12-14-24-15-13-19/h3-15H,16H2,1-2H3,(H,25,26,27).
What are the key properties of [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone?
[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone has a molecular weight of 398.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 3911196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).