3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

C20H21N5O2S — CID 51139565

IUPAC3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(CN2CCCC2)n1-c1ccccc1
InChIInChI=1S/C20H21N5O2S/c26-25(27)18-11-5-4-8-16(18)15-28-20-22-21-19(14-23-12-6-7-13-23)24(20)17-9-2-1-3-10-17/h1-5,8-11H,6-7,12-15H2
InChIKeyGAIXEUDGNJMIPQ-UHFFFAOYSA-N
MW395.49 g/mol
LogP4.06
Rot. Bonds7

About 3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 51139565) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID51139565
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(CN2CCCC2)n1-c1ccccc1
InChIInChI=1S/C20H21N5O2S/c26-25(27)18-11-5-4-8-16(18)15-28-20-22-21-19(14-23-12-6-7-13-23)24(20)17-9-2-1-3-10-17/h1-5,8-11H,6-7,12-15H2
InChIKeyGAIXEUDGNJMIPQ-UHFFFAOYSA-N
XLogP4.06
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 51139565) is 3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is O=[N+]([O-])c1ccccc1CSc1nnc(CN2CCCC2)n1-c1ccccc1.
What is the InChIKey of 3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is GAIXEUDGNJMIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c26-25(27)18-11-5-4-8-16(18)15-28-20-22-21-19(14-23-12-6-7-13-23)24(20)17-9-2-1-3-10-17/h1-5,8-11H,6-7,12-15H2.
What are the key properties of 3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 395.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 51139565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).