(2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one

C13H25N7O — CID 25162991

IUPAC(2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one
SMILESNCCCC[C@@H](C(=O)N1CCNCC1)n1cc(CN)nn1
InChIInChI=1S/C13H25N7O/c14-4-2-1-3-12(20-10-11(9-15)17-18-20)13(21)19-7-5-16-6-8-19/h10,12,16H,1-9,14-15H2/t12-/m0/s1
InChIKeyNQFPQEBDLHECOB-LBPRGKRZSA-N
MW295.39 g/mol
LogP-1.16
Rot. Bonds7

About (2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one

(2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one (PubChem CID 25162991) has the molecular formula C13H25N7O and a molecular weight of 295.39 g/mol. Its IUPAC name is (2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one.

Molecular Properties

Compound Name(2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one
PubChem CID25162991
Molecular FormulaC13H25N7O
Molecular Weight295.39 g/mol
Exact Mass295.21
IUPAC Name(2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one
SMILESNCCCC[C@@H](C(=O)N1CCNCC1)n1cc(CN)nn1
InChIInChI=1S/C13H25N7O/c14-4-2-1-3-12(20-10-11(9-15)17-18-20)13(21)19-7-5-16-6-8-19/h10,12,16H,1-9,14-15H2/t12-/m0/s1
InChIKeyNQFPQEBDLHECOB-LBPRGKRZSA-N
XLogP-1.16
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 5-1.16
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)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one?
The IUPAC name of (2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one (CID 25162991) is (2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one.
What is the SMILES notation for (2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one?
The canonical SMILES for (2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one is NCCCC[C@@H](C(=O)N1CCNCC1)n1cc(CN)nn1.
What is the InChIKey of (2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one?
The InChIKey is NQFPQEBDLHECOB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25N7O/c14-4-2-1-3-12(20-10-11(9-15)17-18-20)13(21)19-7-5-16-6-8-19/h10,12,16H,1-9,14-15H2/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one?
(2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one has a molecular weight of 295.39 g/mol, XLogP of -1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[4-(aminomethyl)triazol-1-yl]-1-piperazin-1-ylhexan-1-one is sourced from PubChem (CID 25162991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).