2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C23H21N5OS — CID 78905536

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCOc3ccccc3C2)nc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C23H21N5OS/c30-23-27(17-26-14-15-29-21-9-5-4-6-19(21)16-26)25-22(18-10-12-24-13-11-18)28(23)20-7-2-1-3-8-20/h1-13H,14-17H2
InChIKeyAXRKISXBRWJWIG-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.32
Rot. Bonds4

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 78905536) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID78905536
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCOc3ccccc3C2)nc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C23H21N5OS/c30-23-27(17-26-14-15-29-21-9-5-4-6-19(21)16-26)25-22(18-10-12-24-13-11-18)28(23)20-7-2-1-3-8-20/h1-13H,14-17H2
InChIKeyAXRKISXBRWJWIG-UHFFFAOYSA-N
XLogP4.32
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 78905536) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is S=c1n(CN2CCOc3ccccc3C2)nc(-c2ccncc2)n1-c1ccccc1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is AXRKISXBRWJWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c30-23-27(17-26-14-15-29-21-9-5-4-6-19(21)16-26)25-22(18-10-12-24-13-11-18)28(23)20-7-2-1-3-8-20/h1-13H,14-17H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 415.52 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 78905536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).