5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid

C18H20N4O3 — CID 171664126

IUPAC5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid
SMILESCN(C)C(=O)c1ccc(-c2ccc(C3NNNC3C(=O)O)cc2)cc1
InChIInChI=1S/C18H20N4O3/c1-22(2)17(23)14-9-5-12(6-10-14)11-3-7-13(8-4-11)15-16(18(24)25)20-21-19-15/h3-10,15-16,19-21H,1-2H3,(H,24,25)
InChIKeyBBRNEBAASISEEU-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.16
Rot. Bonds4

About 5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid

5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664126) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid
PubChem CID171664126
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid
SMILESCN(C)C(=O)c1ccc(-c2ccc(C3NNNC3C(=O)O)cc2)cc1
InChIInChI=1S/C18H20N4O3/c1-22(2)17(23)14-9-5-12(6-10-14)11-3-7-13(8-4-11)15-16(18(24)25)20-21-19-15/h3-10,15-16,19-21H,1-2H3,(H,24,25)
InChIKeyBBRNEBAASISEEU-UHFFFAOYSA-N
XLogP1.16
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid (CID 171664126) is 5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid is CN(C)C(=O)c1ccc(-c2ccc(C3NNNC3C(=O)O)cc2)cc1.
What is the InChIKey of 5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid?
The InChIKey is BBRNEBAASISEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-22(2)17(23)14-9-5-12(6-10-14)11-3-7-13(8-4-11)15-16(18(24)25)20-21-19-15/h3-10,15-16,19-21H,1-2H3,(H,24,25).
What are the key properties of 5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid?
5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.16, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).