(3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one

C14H26N6O2 — CID 126547383

IUPAC(3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one
SMILESC[C@H](O)C(C(=O)N1CCNCC1)n1cc(CCCCN)nn1
InChIInChI=1S/C14H26N6O2/c1-11(21)13(14(22)19-8-6-16-7-9-19)20-10-12(17-18-20)4-2-3-5-15/h10-11,13,16,21H,2-9,15H2,1H3/t11-,13?/m0/s1
InChIKeyJOXSFRTWDJVKNF-AMGKYWFPSA-N
MW310.40 g/mol
LogP-1.09
Rot. Bonds7

About (3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one

(3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one (PubChem CID 126547383) has the molecular formula C14H26N6O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one
PubChem CID126547383
Molecular FormulaC14H26N6O2
Molecular Weight310.40 g/mol
Exact Mass310.21
IUPAC Name(3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one
SMILESC[C@H](O)C(C(=O)N1CCNCC1)n1cc(CCCCN)nn1
InChIInChI=1S/C14H26N6O2/c1-11(21)13(14(22)19-8-6-16-7-9-19)20-10-12(17-18-20)4-2-3-5-15/h10-11,13,16,21H,2-9,15H2,1H3/t11-,13?/m0/s1
InChIKeyJOXSFRTWDJVKNF-AMGKYWFPSA-N
XLogP-1.09
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-tert-butylpiperazin-1-yl)-3-hydroxy-2-(4-pentyltriazol-1-yl)butan-1-one
CID 71124123
2-[4-(3-aminopropyl)triazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 106220722
(4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid
CID 24978579
(2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 90660830
6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one
CID 126547396
2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide
CID 106209559
(2S)-3-amino-2-(4-butyltriazol-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 71138088
3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide
CID 106221461
1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one
CID 62399439
3-[1-(4-methoxybutan-2-yl)triazol-4-yl]propan-1-amine
CID 106220807
2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
CID 106209238
3-[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]triazol-4-yl]propanoic acid
CID 71124105

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one?
The IUPAC name of (3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one (CID 126547383) is (3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for (3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for (3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one is C[C@H](O)C(C(=O)N1CCNCC1)n1cc(CCCCN)nn1.
What is the InChIKey of (3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one?
The InChIKey is JOXSFRTWDJVKNF-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H26N6O2/c1-11(21)13(14(22)19-8-6-16-7-9-19)20-10-12(17-18-20)4-2-3-5-15/h10-11,13,16,21H,2-9,15H2,1H3/t11-,13?/m0/s1.
What are the key properties of (3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one?
(3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one has a molecular weight of 310.40 g/mol, XLogP of -1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 126547383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).