1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one

C14H25N5O — CID 129255667

IUPAC1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one
SMILESCC(C)(C)C1CNCCN1C(=O)CCCC1=NCN=N1
InChIInChI=1S/C14H25N5O/c1-14(2,3)11-9-15-7-8-19(11)13(20)6-4-5-12-16-10-17-18-12/h11,15H,4-10H2,1-3H3
InChIKeyRRSKUMPKPIPYLV-UHFFFAOYSA-N
MW279.39 g/mol
LogP1.83
Rot. Bonds4

About 1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one

1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one (PubChem CID 129255667) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one
PubChem CID129255667
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one
SMILESCC(C)(C)C1CNCCN1C(=O)CCCC1=NCN=N1
InChIInChI=1S/C14H25N5O/c1-14(2,3)11-9-15-7-8-19(11)13(20)6-4-5-12-16-10-17-18-12/h11,15H,4-10H2,1-3H3
InChIKeyRRSKUMPKPIPYLV-UHFFFAOYSA-N
XLogP1.83
TPSA69.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one
CID 137429348
5,5-dimethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 115273038
2-tert-butyl-1,4-diazepane-1-carboxylic acid
CID 54024721
1-[2-(methylamino)piperazin-1-yl]-4-(2H-tetrazol-5-yl)butan-1-one
CID 163750011
benzyl 2-tert-butylpiperazine-1-carboxylate
CID 158296243
2-hydroxy-1-[(2S)-2-(trifluoromethyl)piperazin-1-yl]ethanone
CID 175896251
tert-butyl (2R)-2-ethoxypiperazine-1-carboxylate
CID 175607983
(2-tert-butylpiperazin-1-yl)carbamic acid
CID 158697541
4-cyclobutyl-1-(2-methylpiperazin-1-yl)butan-1-one
CID 115273063
1-(2-methylpiperazin-1-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 119470188
1-[2-(trifluoromethyl)piperazin-1-yl]ethanone
CID 58542246
4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 82705112

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one?
The IUPAC name of 1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one (CID 129255667) is 1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one?
The canonical SMILES for 1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one is CC(C)(C)C1CNCCN1C(=O)CCCC1=NCN=N1.
What is the InChIKey of 1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one?
The InChIKey is RRSKUMPKPIPYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O/c1-14(2,3)11-9-15-7-8-19(11)13(20)6-4-5-12-16-10-17-18-12/h11,15H,4-10H2,1-3H3.
What are the key properties of 1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one?
1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one has a molecular weight of 279.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylpiperazin-1-yl)-4-(3H-1,2,4-triazol-5-yl)butan-1-one is sourced from PubChem (CID 129255667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).