1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one

C22H34N4O2 — CID 2944452

IUPAC1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one
SMILESCCC(C)(C)c1ccc(OCCCC(=O)n2cnnc2N)c(C(C)(C)CC)c1
InChIInChI=1S/C22H34N4O2/c1-7-21(3,4)16-11-12-18(17(14-16)22(5,6)8-2)28-13-9-10-19(27)26-15-24-25-20(26)23/h11-12,14-15H,7-10,13H2,1-6H3,(H2,23,25)
InChIKeyCHPPYXWNLHDEAX-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.73
Rot. Bonds9

About 1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one

1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one (PubChem CID 2944452) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one
PubChem CID2944452
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one
SMILESCCC(C)(C)c1ccc(OCCCC(=O)n2cnnc2N)c(C(C)(C)CC)c1
InChIInChI=1S/C22H34N4O2/c1-7-21(3,4)16-11-12-18(17(14-16)22(5,6)8-2)28-13-9-10-19(27)26-15-24-25-20(26)23/h11-12,14-15H,7-10,13H2,1-6H3,(H2,23,25)
InChIKeyCHPPYXWNLHDEAX-UHFFFAOYSA-N
XLogP4.73
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
N-[(4-acetamidophenyl)methylideneamino]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 4098330
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide
CID 2356722
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide
CID 150701691
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
CID 158846355
[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene
CID 54018984
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]butanamide
CID 6908227

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one?
The IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one (CID 2944452) is 1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one is CCC(C)(C)c1ccc(OCCCC(=O)n2cnnc2N)c(C(C)(C)CC)c1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one?
The InChIKey is CHPPYXWNLHDEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-7-21(3,4)16-11-12-18(17(14-16)22(5,6)8-2)28-13-9-10-19(27)26-15-24-25-20(26)23/h11-12,14-15H,7-10,13H2,1-6H3,(H2,23,25).
What are the key properties of 1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one?
1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one has a molecular weight of 386.54 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one is sourced from PubChem (CID 2944452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).