[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride

C₂₁H₂₄ClN₅O — CID 120744051

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride (PubChem CID 120744051) has the molecular formula C₂₁H₂₄ClN₅O and a molecular weight of 397.91 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
• PubChem CID: 120744051
• Molecular Formula: C₂₁H₂₄ClN₅O
• Molecular Weight: 397.91 g/mol
• Exact Mass: 397.17
• IUPAC Name: [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
• SMILES: Cl.NC[C@@H]1CN(C(=O)c2ccccc2Cn2cncn2)C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H23N5O.ClH/c22-10-18-11-25(13-20(18)16-6-2-1-3-7-16)21(27)19-9-5-4-8-17(19)12-26-15-23-14-24-26;/h1-9,14-15,18,20H,10-13,22H2;1H/t18-,20+;/m1./s1
• InChIKey: OBPVASABZGIGFI-VDWUQFQWSA-N
• XLogP: 2.56
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.91
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride?

The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride (CID 120744051) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride.

What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride?

The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride is Cl.NC[C@@H]1CN(C(=O)c2ccccc2Cn2cncn2)C[C@H]1c1ccccc1.

What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride?

The InChIKey is OBPVASABZGIGFI-VDWUQFQWSA-N. The full InChI is InChI=1S/C21H23N5O.ClH/c22-10-18-11-25(13-20(18)16-6-2-1-3-7-16)21(27)19-9-5-4-8-17(19)12-26-15-23-14-24-26;/h1-9,14-15,18,20H,10-13,22H2;1H/t18-,20+;/m1./s1.

What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride?

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride has a molecular weight of 397.91 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120744051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 120744051 — identifiers, structure, computed properties (public domain)

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