5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione

C15H10BrF2IN4S — CID 18614611

IUPAC5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1cc(I)ccc1Nc1c(-c2nc(=S)[nH][nH]2)cc(Br)c(F)c1F
InChIInChI=1S/C15H10BrF2IN4S/c1-6-4-7(19)2-3-10(6)20-13-8(14-21-15(24)23-22-14)5-9(16)11(17)12(13)18/h2-5,20H,1H3,(H2,21,22,23,24)
InChIKeyHCFIYGRTRUMJJH-UHFFFAOYSA-N
MW523.14 g/mol
LogP5.83
Rot. Bonds3

About 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 18614611) has the molecular formula C15H10BrF2IN4S and a molecular weight of 523.14 g/mol. Its IUPAC name is 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID18614611
Molecular FormulaC15H10BrF2IN4S
Molecular Weight523.14 g/mol
Exact Mass521.88
IUPAC Name5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1cc(I)ccc1Nc1c(-c2nc(=S)[nH][nH]2)cc(Br)c(F)c1F
InChIInChI=1S/C15H10BrF2IN4S/c1-6-4-7(19)2-3-10(6)20-13-8(14-21-15(24)23-22-14)5-9(16)11(17)12(13)18/h2-5,20H,1H3,(H2,21,22,23,24)
InChIKeyHCFIYGRTRUMJJH-UHFFFAOYSA-N
XLogP5.83
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.14
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 18614611) is 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione is Cc1cc(I)ccc1Nc1c(-c2nc(=S)[nH][nH]2)cc(Br)c(F)c1F.
What is the InChIKey of 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is HCFIYGRTRUMJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2IN4S/c1-6-4-7(19)2-3-10(6)20-13-8(14-21-15(24)23-22-14)5-9(16)11(17)12(13)18/h2-5,20H,1H3,(H2,21,22,23,24).
What are the key properties of 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 523.14 g/mol, XLogP of 5.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 18614611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).