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

C23H22N6O — CID 2972353

IUPAC[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
SMILESCN(C)c1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2cccnc2)cc1
InChIInChI=1S/C23H22N6O/c1-28(2)20-12-10-17(11-13-20)15-25-23-26-21(18-7-4-3-5-8-18)27-29(23)22(30)19-9-6-14-24-16-19/h3-14,16H,15H2,1-2H3,(H,25,26,27)
InChIKeyNYHZJCDTTQDWIM-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-3-ylmethanone

[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone (PubChem CID 2972353) 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-3-ylmethanone.

Molecular Properties

Compound Name[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
PubChem CID2972353
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-3-ylmethanone
SMILESCN(C)c1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2cccnc2)cc1
InChIInChI=1S/C23H22N6O/c1-28(2)20-12-10-17(11-13-20)15-25-23-26-21(18-7-4-3-5-8-18)27-29(23)22(30)19-9-6-14-24-16-19/h3-14,16H,15H2,1-2H3,(H,25,26,27)
InChIKeyNYHZJCDTTQDWIM-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-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3975096
[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3911196
[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5126555
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3922831
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3897893
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3896976
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 3296582
[5-(benzylamino)-3-pyridin-3-ylpyrazol-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 71253846
[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
phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 67450762
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 71253575

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone (CID 2972353) is [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone is CN(C)c1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2cccnc2)cc1.
What is the InChIKey of [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone?
The InChIKey is NYHZJCDTTQDWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-28(2)20-12-10-17(11-13-20)15-25-23-26-21(18-7-4-3-5-8-18)27-29(23)22(30)19-9-6-14-24-16-19/h3-14,16H,15H2,1-2H3,(H,25,26,27).
What are the key properties of [5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone?
[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-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-3-ylmethanone is sourced from PubChem (CID 2972353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).