[4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone

C23H28N6O — CID 56737398

IUPAC[4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(-n4cnnc4)cc3N)CC2)cc1
InChIInChI=1S/C23H28N6O/c1-23(2,3)18-6-4-17(5-7-18)22(30)28-12-10-27(11-13-28)21-9-8-19(14-20(21)24)29-15-25-26-16-29/h4-9,14-16H,10-13,24H2,1-3H3
InChIKeyYSJLJJJNUYDUBK-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.11
Rot. Bonds3

About [4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone

[4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 56737398) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is [4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID56737398
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name[4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(-n4cnnc4)cc3N)CC2)cc1
InChIInChI=1S/C23H28N6O/c1-23(2,3)18-6-4-17(5-7-18)22(30)28-12-10-27(11-13-28)21-9-8-19(14-20(21)24)29-15-25-26-16-29/h4-9,14-16H,10-13,24H2,1-3H3
InChIKeyYSJLJJJNUYDUBK-UHFFFAOYSA-N
XLogP3.11
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
CID 23991156
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 783844
4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081
[4-(3-amino-4-methylphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 82533937
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
(4-tert-butylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 113074817
(4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 146083479
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971611
(4-tert-butylphenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
CID 90506399

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone (CID 56737398) is [4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(-n4cnnc4)cc3N)CC2)cc1.
What is the InChIKey of [4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is YSJLJJJNUYDUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-23(2,3)18-6-4-17(5-7-18)22(30)28-12-10-27(11-13-28)21-9-8-19(14-20(21)24)29-15-25-26-16-29/h4-9,14-16H,10-13,24H2,1-3H3.
What are the key properties of [4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone?
[4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 404.52 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 56737398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).