1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid

C13H20N4O3 — CID 43163196

IUPAC1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid
SMILESO=C(CCn1ccnn1)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H20N4O3/c18-11(5-9-17-10-8-14-16-17)15-13(12(19)20)6-3-1-2-4-7-13/h8,10H,1-7,9H2,(H,15,18)(H,19,20)
InChIKeyQQVUOABKZCKLKS-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.96
Rot. Bonds5

About 1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid

1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid (PubChem CID 43163196) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid
PubChem CID43163196
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid
SMILESO=C(CCn1ccnn1)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H20N4O3/c18-11(5-9-17-10-8-14-16-17)15-13(12(19)20)6-3-1-2-4-7-13/h8,10H,1-7,9H2,(H,15,18)(H,19,20)
InChIKeyQQVUOABKZCKLKS-UHFFFAOYSA-N
XLogP0.96
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid (CID 43163196) is 1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid is O=C(CCn1ccnn1)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid?
The InChIKey is QQVUOABKZCKLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c18-11(5-9-17-10-8-14-16-17)15-13(12(19)20)6-3-1-2-4-7-13/h8,10H,1-7,9H2,(H,15,18)(H,19,20).
What are the key properties of 1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid?
1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43163196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).