7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid

C11H18N4O3 — CID 28791173

IUPAC7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cn1cncn1
InChIInChI=1S/C11H18N4O3/c16-10(7-15-9-12-8-14-15)13-6-4-2-1-3-5-11(17)18/h8-9H,1-7H2,(H,13,16)(H,17,18)
InChIKeyHNKZEWZGKAKXCR-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.43
Rot. Bonds9

About 7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid

7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid (PubChem CID 28791173) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid
PubChem CID28791173
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cn1cncn1
InChIInChI=1S/C11H18N4O3/c16-10(7-15-9-12-8-14-15)13-6-4-2-1-3-5-11(17)18/h8-9H,1-7H2,(H,13,16)(H,17,18)
InChIKeyHNKZEWZGKAKXCR-UHFFFAOYSA-N
XLogP0.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.43
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 7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid (CID 28791173) is 7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)Cn1cncn1.
What is the InChIKey of 7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid?
The InChIKey is HNKZEWZGKAKXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c16-10(7-15-9-12-8-14-15)13-6-4-2-1-3-5-11(17)18/h8-9H,1-7H2,(H,13,16)(H,17,18).
What are the key properties of 7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid?
7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(1,2,4-triazol-1-yl)acetyl]amino]heptanoic acid is sourced from PubChem (CID 28791173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).