5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid

C16H15N5O2 — CID 171664162

IUPAC5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1c1ccc(-c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C16H15N5O2/c22-16(23)15-14(19-21-20-15)10-3-1-9(2-4-10)11-5-6-12-13(7-11)18-8-17-12/h1-8,14-15,19-21H,(H,17,18)(H,22,23)
InChIKeyPPVSQBSERGVNNE-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.34
Rot. Bonds3

About 5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid

5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664162) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid
PubChem CID171664162
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1c1ccc(-c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C16H15N5O2/c22-16(23)15-14(19-21-20-15)10-3-1-9(2-4-10)11-5-6-12-13(7-11)18-8-17-12/h1-8,14-15,19-21H,(H,17,18)(H,22,23)
InChIKeyPPVSQBSERGVNNE-UHFFFAOYSA-N
XLogP1.34
TPSA102.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid (CID 171664162) is 5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid is O=C(O)C1NNNC1c1ccc(-c2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of 5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid?
The InChIKey is PPVSQBSERGVNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c22-16(23)15-14(19-21-20-15)10-3-1-9(2-4-10)11-5-6-12-13(7-11)18-8-17-12/h1-8,14-15,19-21H,(H,17,18)(H,22,23).
What are the key properties of 5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid?
5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 1.34, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3H-benzimidazol-5-yl)phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).