(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C22H25N5O — CID 42692847

IUPAC(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2nc(Cc3ccccc3)n(-c3ccccc3)n2)C1
InChIInChI=1S/C22H25N5O/c1-25(2)19-13-14-26(16-19)22(28)21-23-20(15-17-9-5-3-6-10-17)27(24-21)18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3
InChIKeyZDNSOWRYLKLIIW-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.63
Rot. Bonds5

About (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone

(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 42692847) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID42692847
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2nc(Cc3ccccc3)n(-c3ccccc3)n2)C1
InChIInChI=1S/C22H25N5O/c1-25(2)19-13-14-26(16-19)22(28)21-23-20(15-17-9-5-3-6-10-17)27(24-21)18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3
InChIKeyZDNSOWRYLKLIIW-UHFFFAOYSA-N
XLogP2.63
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 42692847) is (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2nc(Cc3ccccc3)n(-c3ccccc3)n2)C1.
What is the InChIKey of (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is ZDNSOWRYLKLIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-25(2)19-13-14-26(16-19)22(28)21-23-20(15-17-9-5-3-6-10-17)27(24-21)18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3.
What are the key properties of (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 375.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42692847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).