2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride

C12H22ClN6O- — CID 53312944

IUPAC2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride
SMILESNCCCCc1cn(CC(=O)N2CCNCC2)nn1.[Cl-]
InChIInChI=1S/C12H22N6O.ClH/c13-4-2-1-3-11-9-18(16-15-11)10-12(19)17-7-5-14-6-8-17;/h9,14H,1-8,10,13H2;1H/p-1
InChIKeyFYJDSMYLLQGSJA-UHFFFAOYSA-M
MW301.80 g/mol
LogP-4.00
Rot. Bonds6

About 2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride

2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride (PubChem CID 53312944) has the molecular formula C12H22ClN6O- and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride.

Molecular Properties

Compound Name2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride
PubChem CID53312944
Molecular FormulaC12H22ClN6O-
Molecular Weight301.80 g/mol
Exact Mass301.15
IUPAC Name2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride
SMILESNCCCCc1cn(CC(=O)N2CCNCC2)nn1.[Cl-]
InChIInChI=1S/C12H22N6O.ClH/c13-4-2-1-3-11-9-18(16-15-11)10-12(19)17-7-5-14-6-8-17;/h9,14H,1-8,10,13H2;1H/p-1
InChIKeyFYJDSMYLLQGSJA-UHFFFAOYSA-M
XLogP-4.00
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 5-4.00
H-Bond Donors ≤ 52
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 2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride?
The IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride (CID 53312944) is 2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride.
What is the SMILES notation for 2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride?
The canonical SMILES for 2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride is NCCCCc1cn(CC(=O)N2CCNCC2)nn1.[Cl-].
What is the InChIKey of 2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride?
The InChIKey is FYJDSMYLLQGSJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22N6O.ClH/c13-4-2-1-3-11-9-18(16-15-11)10-12(19)17-7-5-14-6-8-17;/h9,14H,1-8,10,13H2;1H/p-1.
What are the key properties of 2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride?
2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride has a molecular weight of 301.80 g/mol, XLogP of -4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobutyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride is sourced from PubChem (CID 53312944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).