1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid

C11H17N3O3 — CID 107410412

IUPAC1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cn2cn[nH]c2=O)CCCCCC1
InChIInChI=1S/C11H17N3O3/c15-9(16)11(5-3-1-2-4-6-11)7-14-8-12-13-10(14)17/h8H,1-7H2,(H,13,17)(H,15,16)
InChIKeyOYOQFAWGLHKHMQ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.00
Rot. Bonds3

About 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid

1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 107410412) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID107410412
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cn2cn[nH]c2=O)CCCCCC1
InChIInChI=1S/C11H17N3O3/c15-9(16)11(5-3-1-2-4-6-11)7-14-8-12-13-10(14)17/h8H,1-7H2,(H,13,17)(H,15,16)
InChIKeyOYOQFAWGLHKHMQ-UHFFFAOYSA-N
XLogP1.00
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid (CID 107410412) is 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid is O=C(O)C1(Cn2cn[nH]c2=O)CCCCCC1.
What is the InChIKey of 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is OYOQFAWGLHKHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c15-9(16)11(5-3-1-2-4-6-11)7-14-8-12-13-10(14)17/h8H,1-7H2,(H,13,17)(H,15,16).
What are the key properties of 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid?
1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 107410412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).