2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile

C21H21N5 — CID 129450419

IUPAC2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile
SMILESCc1ccc(-n2nc(C#N)c(N3CC[C@H](c4ccccc4)C3)n2)c(C)c1
InChIInChI=1S/C21H21N5/c1-15-8-9-20(16(2)12-15)26-23-19(13-22)21(24-26)25-11-10-18(14-25)17-6-4-3-5-7-17/h3-9,12,18H,10-11,14H2,1-2H3/t18-/m0/s1
InChIKeyCIYOQTBZRWXYAW-SFHVURJKSA-N
MW343.43 g/mol
LogP3.75
Rot. Bonds3

About 2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile

2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile (PubChem CID 129450419) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile
PubChem CID129450419
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile
SMILESCc1ccc(-n2nc(C#N)c(N3CC[C@H](c4ccccc4)C3)n2)c(C)c1
InChIInChI=1S/C21H21N5/c1-15-8-9-20(16(2)12-15)26-23-19(13-22)21(24-26)25-11-10-18(14-25)17-6-4-3-5-7-17/h3-9,12,18H,10-11,14H2,1-2H3/t18-/m0/s1
InChIKeyCIYOQTBZRWXYAW-SFHVURJKSA-N
XLogP3.75
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile 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 2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile?
The IUPAC name of 2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile (CID 129450419) is 2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile?
The canonical SMILES for 2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile is Cc1ccc(-n2nc(C#N)c(N3CC[C@H](c4ccccc4)C3)n2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile?
The InChIKey is CIYOQTBZRWXYAW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N5/c1-15-8-9-20(16(2)12-15)26-23-19(13-22)21(24-26)25-11-10-18(14-25)17-6-4-3-5-7-17/h3-9,12,18H,10-11,14H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile?
2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile has a molecular weight of 343.43 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile is sourced from PubChem (CID 129450419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).