5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid

C19H22N4O3 — CID 171664140

IUPAC5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1c1ccc(-c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C19H22N4O3/c24-19(25)18-17(20-22-21-18)15-3-1-13(2-4-15)14-5-7-16(8-6-14)23-9-11-26-12-10-23/h1-8,17-18,20-22H,9-12H2,(H,24,25)
InChIKeyKMRRUEQNNZHUTA-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.30
Rot. Bonds4

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

5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664140) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid
PubChem CID171664140
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1c1ccc(-c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C19H22N4O3/c24-19(25)18-17(20-22-21-18)15-3-1-13(2-4-15)14-5-7-16(8-6-14)23-9-11-26-12-10-23/h1-8,17-18,20-22H,9-12H2,(H,24,25)
InChIKeyKMRRUEQNNZHUTA-UHFFFAOYSA-N
XLogP1.30
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid (CID 171664140) is 5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid is O=C(O)C1NNNC1c1ccc(-c2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of 5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid?
The InChIKey is KMRRUEQNNZHUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-19(25)18-17(20-22-21-18)15-3-1-13(2-4-15)14-5-7-16(8-6-14)23-9-11-26-12-10-23/h1-8,17-18,20-22H,9-12H2,(H,24,25).
What are the key properties of 5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid?
5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 1.30, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-morpholin-4-ylphenyl)phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).