4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole

C20H21N5O4S — CID 23851759

IUPAC4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)c2nnc(C3CCCN3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H21N5O4S/c26-25(27)17-10-8-16(9-11-17)14-30(28,29)20-23-22-19(18-7-4-12-21-18)24(20)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18,21H,4,7,12-14H2
InChIKeyHMEDVHGZFYFLGX-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.63
Rot. Bonds7

About 4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole

4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole (PubChem CID 23851759) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole
PubChem CID23851759
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)c2nnc(C3CCCN3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H21N5O4S/c26-25(27)17-10-8-16(9-11-17)14-30(28,29)20-23-22-19(18-7-4-12-21-18)24(20)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18,21H,4,7,12-14H2
InChIKeyHMEDVHGZFYFLGX-UHFFFAOYSA-N
XLogP2.63
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfonylmethyl]benzoate
CID 23882980
4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
CID 95180464
1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104942894
N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
CID 120726600
4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81482016
1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
CID 120723708
5-nitro-2-[(2S)-pyrrolidin-2-yl]pyridine
CID 55274091
1-benzyl-2-pyrrolidin-2-ylindole
CID 15920765
4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride
CID 177197384
1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
CID 101450310
4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4788379
N-[2-(4-nitrophenyl)ethyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79540548

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole (CID 23851759) is 4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole is O=[N+]([O-])c1ccc(CS(=O)(=O)c2nnc(C3CCCN3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole?
The InChIKey is HMEDVHGZFYFLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c26-25(27)17-10-8-16(9-11-17)14-30(28,29)20-23-22-19(18-7-4-12-21-18)24(20)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18,21H,4,7,12-14H2.
What are the key properties of 4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole?
4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole has a molecular weight of 427.49 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-nitrophenyl)methylsulfonyl]-5-pyrrolidin-2-yl-1,2,4-triazole is sourced from PubChem (CID 23851759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).