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

C14H26ClN6O2- — CID 53312982

IUPAC(2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride
SMILESCC(O)[C@@H](C(=O)N1CCNCC1)n1cc(CCCCN)nn1.[Cl-]
InChIInChI=1S/C14H26N6O2.ClH/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;1H/p-1/t11?,13-;/m0./s1
InChIKeyGAAUCWHDHHJGQV-IYWIJXFJSA-M
MW345.86 g/mol
LogP-4.08
Rot. Bonds7

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

(2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride (PubChem CID 53312982) has the molecular formula C14H26ClN6O2- and a molecular weight of 345.86 g/mol. Its IUPAC name is (2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride.

Molecular Properties

Compound Name(2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride
PubChem CID53312982
Molecular FormulaC14H26ClN6O2-
Molecular Weight345.86 g/mol
Exact Mass345.18
IUPAC Name(2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride
SMILESCC(O)[C@@H](C(=O)N1CCNCC1)n1cc(CCCCN)nn1.[Cl-]
InChIInChI=1S/C14H26N6O2.ClH/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;1H/p-1/t11?,13-;/m0./s1
InChIKeyGAAUCWHDHHJGQV-IYWIJXFJSA-M
XLogP-4.08
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 5-4.08
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride?
The IUPAC name of (2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride (CID 53312982) is (2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride.
What is the SMILES notation for (2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride?
The canonical SMILES for (2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride is CC(O)[C@@H](C(=O)N1CCNCC1)n1cc(CCCCN)nn1.[Cl-].
What is the InChIKey of (2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride?
The InChIKey is GAAUCWHDHHJGQV-IYWIJXFJSA-M. The full InChI is InChI=1S/C14H26N6O2.ClH/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;1H/p-1/t11?,13-;/m0./s1.
What are the key properties of (2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride?
(2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride has a molecular weight of 345.86 g/mol, XLogP of -4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one chloride is sourced from PubChem (CID 53312982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).