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

C16H12BrFN4OS — CID 6889319

IUPAC4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Br)cc1/C=N/n1c(-c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C16H12BrFN4OS/c1-23-14-7-6-11(17)8-10(14)9-19-22-15(20-21-16(22)24)12-4-2-3-5-13(12)18/h2-9H,1H3,(H,21,24)/b19-9+
InChIKeyMGELXZLYUXXNPN-DJKKODMXSA-N
MW407.27 g/mol
LogP4.40
Rot. Bonds4

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

4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6889319) has the molecular formula C16H12BrFN4OS and a molecular weight of 407.27 g/mol. Its IUPAC name is 4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6889319
Molecular FormulaC16H12BrFN4OS
Molecular Weight407.27 g/mol
Exact Mass405.99
IUPAC Name4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Br)cc1/C=N/n1c(-c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C16H12BrFN4OS/c1-23-14-7-6-11(17)8-10(14)9-19-22-15(20-21-16(22)24)12-4-2-3-5-13(12)18/h2-9H,1H3,(H,21,24)/b19-9+
InChIKeyMGELXZLYUXXNPN-DJKKODMXSA-N
XLogP4.40
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 6889319) is 4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(Br)cc1/C=N/n1c(-c2ccccc2F)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MGELXZLYUXXNPN-DJKKODMXSA-N. The full InChI is InChI=1S/C16H12BrFN4OS/c1-23-14-7-6-11(17)8-10(14)9-19-22-15(20-21-16(22)24)12-4-2-3-5-13(12)18/h2-9H,1H3,(H,21,24)/b19-9+.
What are the key properties of 4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 407.27 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6889319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).