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

C16H12BrFN4OS — CID 6879097

IUPAC4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(Br)ccc1F
InChIInChI=1S/C16H12BrFN4OS/c1-23-14-5-3-2-4-12(14)15-20-21-16(24)22(15)19-9-10-8-11(17)6-7-13(10)18/h2-9H,1H3,(H,21,24)/b19-9+
InChIKeyPBGNYMALTVTOHS-DJKKODMXSA-N
MW407.27 g/mol
LogP4.40
Rot. Bonds4

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

4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6879097) has the molecular formula C16H12BrFN4OS and a molecular weight of 407.27 g/mol. Its IUPAC name is 4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6879097
Molecular FormulaC16H12BrFN4OS
Molecular Weight407.27 g/mol
Exact Mass405.99
IUPAC Name4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(Br)ccc1F
InChIInChI=1S/C16H12BrFN4OS/c1-23-14-5-3-2-4-12(14)15-20-21-16(24)22(15)19-9-10-8-11(17)6-7-13(10)18/h2-9H,1H3,(H,21,24)/b19-9+
InChIKeyPBGNYMALTVTOHS-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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Related Compounds

4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-[(5-bromo-2-methoxybenzyl)amino]-5-methyl-4H-1,2,4-triazole-3-thiol
CID 2027065
4-[(5-bromo-2-methoxybenzyl)amino]-4H-1,2,4-triazole-3-thiol
CID 2235515
4-((E)-((E)-3-(2-methoxyphenyl)allylidene)amino)-5-(p-tolyl)-4H-1,2,4-triazole-3-thiol
CID 1566019
5-(4-methoxyphenyl)-4-{[3-(2-methoxyphenyl)-2-propen-1-ylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 1581301
4-[(E)-3-(2-Methoxy-phenyl)-prop-2-en-(E)-ylideneamino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6884425
4-[(5-Bromo-2-methoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 9559756
3-(4-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6877852
4-Bromo-2-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536566
4-(Benzylideneamino)-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6879252
4-(Benzylideneamino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6879607
4-(((3-Mercapto-5-(2-methoxyphenyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135603314

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6879097) is 4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(Br)ccc1F.
What is the InChIKey of 4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PBGNYMALTVTOHS-DJKKODMXSA-N. The full InChI is InChI=1S/C16H12BrFN4OS/c1-23-14-5-3-2-4-12(14)15-20-21-16(24)22(15)19-9-10-8-11(17)6-7-13(10)18/h2-9H,1H3,(H,21,24)/b19-9+.
What are the key properties of 4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-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-fluorophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).