[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

C22H26N6O — CID 50929310

IUPAC[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3n[nH]nc3Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C22H26N6O/c1-15-4-8-19(9-5-15)27-10-12-28(13-11-27)22(29)20-21(25-26-24-20)23-18-7-6-16(2)17(3)14-18/h4-9,14H,10-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyZLOKNFYHQIMSEB-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.44
Rot. Bonds4

About [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 50929310) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
PubChem CID50929310
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3n[nH]nc3Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C22H26N6O/c1-15-4-8-19(9-5-15)27-10-12-28(13-11-27)22(29)20-21(25-26-24-20)23-18-7-6-16(2)17(3)14-18/h4-9,14H,10-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyZLOKNFYHQIMSEB-UHFFFAOYSA-N
XLogP3.44
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 50929302
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone
CID 50929299
[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 50929301
[5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 50929272
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449
[2-(3,4-dimethylanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261123
[6-(3,4-dimethylanilino)pyridazin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109123155
N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949408
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 20906544
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (CID 50929310) is [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3n[nH]nc3Nc3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is ZLOKNFYHQIMSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-15-4-8-19(9-5-15)27-10-12-28(13-11-27)22(29)20-21(25-26-24-20)23-18-7-6-16(2)17(3)14-18/h4-9,14H,10-13H2,1-3H3,(H2,23,24,25,26).
What are the key properties of [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 390.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 50929310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).