N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

C20H21N5O — CID 71686910

IUPACN-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H21N5O/c26-20(21-14-15-8-3-1-4-9-15)25-13-7-12-17(25)19-22-18(23-24-19)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H,21,26)(H,22,23,24)
InChIKeyBSEFUBBKJRLMQH-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.52
Rot. Bonds4

About N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide (PubChem CID 71686910) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
PubChem CID71686910
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H21N5O/c26-20(21-14-15-8-3-1-4-9-15)25-13-7-12-17(25)19-22-18(23-24-19)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H,21,26)(H,22,23,24)
InChIKeyBSEFUBBKJRLMQH-UHFFFAOYSA-N
XLogP3.52
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide (CID 71686910) is N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide is O=C(NCc1ccccc1)N1CCCC1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
The InChIKey is BSEFUBBKJRLMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c26-20(21-14-15-8-3-1-4-9-15)25-13-7-12-17(25)19-22-18(23-24-19)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H,21,26)(H,22,23,24).
What are the key properties of N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 71686910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).