6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid

C10H16N4O3 — CID 28788691

IUPAC6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cn1cncn1
InChIInChI=1S/C10H16N4O3/c15-9(6-14-8-11-7-13-14)12-5-3-1-2-4-10(16)17/h7-8H,1-6H2,(H,12,15)(H,16,17)
InChIKeyDDJYQNSYIRJEHA-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.04
Rot. Bonds8

About 6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid

6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid (PubChem CID 28788691) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid
PubChem CID28788691
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cn1cncn1
InChIInChI=1S/C10H16N4O3/c15-9(6-14-8-11-7-13-14)12-5-3-1-2-4-10(16)17/h7-8H,1-6H2,(H,12,15)(H,16,17)
InChIKeyDDJYQNSYIRJEHA-UHFFFAOYSA-N
XLogP0.04
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid (CID 28788691) is 6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)Cn1cncn1.
What is the InChIKey of 6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid?
The InChIKey is DDJYQNSYIRJEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c15-9(6-14-8-11-7-13-14)12-5-3-1-2-4-10(16)17/h7-8H,1-6H2,(H,12,15)(H,16,17).
What are the key properties of 6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid?
6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 28788691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).