(2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid

C₁₃H₁₆N₄O₂ — CID 155323009

About (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 155323009) has the molecular formula C₁₃H₁₆N₄O₂ and a molecular weight of 260.30 g/mol. Its IUPAC name is (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 155323009
• Molecular Formula: C₁₃H₁₆N₄O₂
• Molecular Weight: 260.30 g/mol
• Exact Mass: 260.13
• IUPAC Name: (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1C[C@H](N2C=C(c3ccccc3)NN2)CN1
• InChI: InChI=1S/C13H16N4O2/c18-13(19)11-6-10(7-14-11)17-8-12(15-16-17)9-4-2-1-3-5-9/h1-5,8,10-11,14-16H,6-7H2,(H,18,19)/t10-,11-/m0/s1
• InChIKey: IIISBAJCMLIPNM-QWRGUYRKSA-N
• XLogP: 0.12
• TPSA: 76.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	260.30
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid (CID 155323009) is (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](N2C=C(c3ccccc3)NN2)CN1.

What is the InChIKey of (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid?

The InChIKey is IIISBAJCMLIPNM-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-13(19)11-6-10(7-14-11)17-8-12(15-16-17)9-4-2-1-3-5-9/h1-5,8,10-11,14-16H,6-7H2,(H,18,19)/t10-,11-/m0/s1.

What are the key properties of (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid?

(2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 0.12, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155323009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155323009 — identifiers, structure, computed properties (public domain)

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