(2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one

C19H35N5O2 — CID 71124123

IUPAC(2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one
SMILESCCCCCc1cn([C@H](C(=O)N2CCN(C(C)(C)C)CC2)C(C)O)nn1
InChIInChI=1S/C19H35N5O2/c1-6-7-8-9-16-14-24(21-20-16)17(15(2)25)18(26)22-10-12-23(13-11-22)19(3,4)5/h14-15,17,25H,6-13H2,1-5H3/t15?,17-/m0/s1
InChIKeyZOJKWWHMIMVNEC-LWKPJOBUSA-N
MW365.52 g/mol
LogP1.88
Rot. Bonds7

About (2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one

(2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one (PubChem CID 71124123) has the molecular formula C19H35N5O2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one
PubChem CID71124123
Molecular FormulaC19H35N5O2
Molecular Weight365.52 g/mol
Exact Mass365.28
IUPAC Name(2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one
SMILESCCCCCc1cn([C@H](C(=O)N2CCN(C(C)(C)C)CC2)C(C)O)nn1
InChIInChI=1S/C19H35N5O2/c1-6-7-8-9-16-14-24(21-20-16)17(15(2)25)18(26)22-10-12-23(13-11-22)19(3,4)5/h14-15,17,25H,6-13H2,1-5H3/t15?,17-/m0/s1
InChIKeyZOJKWWHMIMVNEC-LWKPJOBUSA-N
XLogP1.88
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one?
The IUPAC name of (2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one (CID 71124123) is (2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one.
What is the SMILES notation for (2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one?
The canonical SMILES for (2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one is CCCCCc1cn([C@H](C(=O)N2CCN(C(C)(C)C)CC2)C(C)O)nn1.
What is the InChIKey of (2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one?
The InChIKey is ZOJKWWHMIMVNEC-LWKPJOBUSA-N. The full InChI is InChI=1S/C19H35N5O2/c1-6-7-8-9-16-14-24(21-20-16)17(15(2)25)18(26)22-10-12-23(13-11-22)19(3,4)5/h14-15,17,25H,6-13H2,1-5H3/t15?,17-/m0/s1.
What are the key properties of (2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one?
(2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one has a molecular weight of 365.52 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one is sourced from PubChem (CID 71124123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).