5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid

C18H17N5O2 — CID 171664163

IUPAC5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1c1ccc(-c2ccc(-c3ncc[nH]3)cc2)cc1
InChIInChI=1S/C18H17N5O2/c24-18(25)16-15(21-23-22-16)13-5-1-11(2-6-13)12-3-7-14(8-4-12)17-19-9-10-20-17/h1-10,15-16,21-23H,(H,19,20)(H,24,25)
InChIKeyGRIXVVZMZHFKAE-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.85
Rot. Bonds4

About 5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid

5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664163) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid
PubChem CID171664163
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1c1ccc(-c2ccc(-c3ncc[nH]3)cc2)cc1
InChIInChI=1S/C18H17N5O2/c24-18(25)16-15(21-23-22-16)13-5-1-11(2-6-13)12-3-7-14(8-4-12)17-19-9-10-20-17/h1-10,15-16,21-23H,(H,19,20)(H,24,25)
InChIKeyGRIXVVZMZHFKAE-UHFFFAOYSA-N
XLogP1.85
TPSA102.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid (CID 171664163) is 5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid is O=C(O)C1NNNC1c1ccc(-c2ccc(-c3ncc[nH]3)cc2)cc1.
What is the InChIKey of 5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid?
The InChIKey is GRIXVVZMZHFKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c24-18(25)16-15(21-23-22-16)13-5-1-11(2-6-13)12-3-7-14(8-4-12)17-19-9-10-20-17/h1-10,15-16,21-23H,(H,19,20)(H,24,25).
What are the key properties of 5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid?
5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid has a molecular weight of 335.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1H-imidazol-2-yl)phenyl]phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).