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

C17H16N6O2 — CID 171664178

IUPAC5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1c1ccc(-c2ccc(-c3ncn[nH]3)cc2)cc1
InChIInChI=1S/C17H16N6O2/c24-17(25)15-14(20-23-21-15)12-5-1-10(2-6-12)11-3-7-13(8-4-11)16-18-9-19-22-16/h1-9,14-15,20-21,23H,(H,24,25)(H,18,19,22)
InChIKeyDQNXWEMZVKWOBI-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.25
Rot. Bonds4

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

5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664178) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid
PubChem CID171664178
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1c1ccc(-c2ccc(-c3ncn[nH]3)cc2)cc1
InChIInChI=1S/C17H16N6O2/c24-17(25)15-14(20-23-21-15)12-5-1-10(2-6-12)11-3-7-13(8-4-11)16-18-9-19-22-16/h1-9,14-15,20-21,23H,(H,24,25)(H,18,19,22)
InChIKeyDQNXWEMZVKWOBI-UHFFFAOYSA-N
XLogP1.25
TPSA114.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid (CID 171664178) is 5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid is O=C(O)C1NNNC1c1ccc(-c2ccc(-c3ncn[nH]3)cc2)cc1.
What is the InChIKey of 5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid?
The InChIKey is DQNXWEMZVKWOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c24-17(25)15-14(20-23-21-15)12-5-1-10(2-6-12)11-3-7-13(8-4-11)16-18-9-19-22-16/h1-9,14-15,20-21,23H,(H,24,25)(H,18,19,22).
What are the key properties of 5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid?
5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).