(2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid

C9H15N5O2 — CID 67355936

IUPAC(2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid
SMILESN[C@@H](CCCCNc1nccnn1)C(=O)O
InChIInChI=1S/C9H15N5O2/c10-7(8(15)16)3-1-2-4-11-9-12-5-6-13-14-9/h5-7H,1-4,10H2,(H,15,16)(H,11,12,14)/t7-/m0/s1
InChIKeyQWNYHNVXVBTAAQ-ZETCQYMHSA-N
MW225.25 g/mol
LogP-0.13
Rot. Bonds7

About (2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid

(2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid (PubChem CID 67355936) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is (2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid
PubChem CID67355936
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name(2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid
SMILESN[C@@H](CCCCNc1nccnn1)C(=O)O
InChIInChI=1S/C9H15N5O2/c10-7(8(15)16)3-1-2-4-11-9-12-5-6-13-14-9/h5-7H,1-4,10H2,(H,15,16)(H,11,12,14)/t7-/m0/s1
InChIKeyQWNYHNVXVBTAAQ-ZETCQYMHSA-N
XLogP-0.13
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
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)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid?
The IUPAC name of (2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid (CID 67355936) is (2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid is N[C@@H](CCCCNc1nccnn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid?
The InChIKey is QWNYHNVXVBTAAQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15N5O2/c10-7(8(15)16)3-1-2-4-11-9-12-5-6-13-14-9/h5-7H,1-4,10H2,(H,15,16)(H,11,12,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid?
(2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid has a molecular weight of 225.25 g/mol, XLogP of -0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(1,2,4-triazin-3-ylamino)hexanoic acid is sourced from PubChem (CID 67355936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).