4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

C15H12BrN5OS — CID 6861308

IUPAC4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1Br
InChIInChI=1S/C15H12BrN5OS/c1-22-13-6-5-10(8-11(13)16)9-18-21-14(19-20-15(21)23)12-4-2-3-7-17-12/h2-9H,1H3,(H,20,23)/b18-9+
InChIKeyZTOALYBVRLXJSG-GIJQJNRQSA-N
MW390.27 g/mol
LogP3.66
Rot. Bonds4

About 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6861308) has the molecular formula C15H12BrN5OS and a molecular weight of 390.27 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID6861308
Molecular FormulaC15H12BrN5OS
Molecular Weight390.27 g/mol
Exact Mass388.99
IUPAC Name4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1Br
InChIInChI=1S/C15H12BrN5OS/c1-22-13-6-5-10(8-11(13)16)9-18-21-14(19-20-15(21)23)12-4-2-3-7-17-12/h2-9H,1H3,(H,20,23)/b18-9+
InChIKeyZTOALYBVRLXJSG-GIJQJNRQSA-N
XLogP3.66
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 6861308) is 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1Br.
What is the InChIKey of 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZTOALYBVRLXJSG-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H12BrN5OS/c1-22-13-6-5-10(8-11(13)16)9-18-21-14(19-20-15(21)23)12-4-2-3-7-17-12/h2-9H,1H3,(H,20,23)/b18-9+.
What are the key properties of 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 390.27 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6861308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).