7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid

C9H15N3O3 — CID 107410249

IUPAC7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid
SMILESO=C(O)CCCCCCn1cn[nH]c1=O
InChIInChI=1S/C9H15N3O3/c13-8(14)5-3-1-2-4-6-12-7-10-11-9(12)15/h7H,1-6H2,(H,11,15)(H,13,14)
InChIKeyIWKVOBLFVYYFQN-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.61
Rot. Bonds7

About 7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid

7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid (PubChem CID 107410249) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid.

Molecular Properties

Compound Name7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid
PubChem CID107410249
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid
SMILESO=C(O)CCCCCCn1cn[nH]c1=O
InChIInChI=1S/C9H15N3O3/c13-8(14)5-3-1-2-4-6-12-7-10-11-9(12)15/h7H,1-6H2,(H,11,15)(H,13,14)
InChIKeyIWKVOBLFVYYFQN-UHFFFAOYSA-N
XLogP0.61
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410211
2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410258
5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410325
4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410331
4-ethyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410332
4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid
CID 107410333
2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopentyl]acetic acid
CID 107410340
2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid
CID 107410351
2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopentane-1-carboxylic acid
CID 107410357
4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 107410371
1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 107410409
3-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410420

Frequently Asked Questions

What is the IUPAC name of 7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid?
The IUPAC name of 7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid (CID 107410249) is 7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid.
What is the SMILES notation for 7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid?
The canonical SMILES for 7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid is O=C(O)CCCCCCn1cn[nH]c1=O.
What is the InChIKey of 7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid?
The InChIKey is IWKVOBLFVYYFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c13-8(14)5-3-1-2-4-6-12-7-10-11-9(12)15/h7H,1-6H2,(H,11,15)(H,13,14).
What are the key properties of 7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid?
7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid has a molecular weight of 213.24 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid is sourced from PubChem (CID 107410249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).