[[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

C16H12BrClF2N3O3PS — CID 18342328

IUPAC[[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1Br
InChIInChI=1S/C16H12BrClF2N3O3PS/c17-13-7-9(1-6-12(13)16(19,20)27(24,25)26)8-28-15-21-14(22-23-15)10-2-4-11(18)5-3-10/h1-7H,8H2,(H,21,22,23)(H2,24,25,26)
InChIKeyLUGMKYJRESDCKG-UHFFFAOYSA-N
MW510.68 g/mol
LogP5.41
Rot. Bonds6

About [[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18342328) has the molecular formula C16H12BrClF2N3O3PS and a molecular weight of 510.68 g/mol. Its IUPAC name is [[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID18342328
Molecular FormulaC16H12BrClF2N3O3PS
Molecular Weight510.68 g/mol
Exact Mass508.92
IUPAC Name[[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1Br
InChIInChI=1S/C16H12BrClF2N3O3PS/c17-13-7-9(1-6-12(13)16(19,20)27(24,25)26)8-28-15-21-14(22-23-15)10-2-4-11(18)5-3-10/h1-7H,8H2,(H,21,22,23)(H2,24,25,26)
InChIKeyLUGMKYJRESDCKG-UHFFFAOYSA-N
XLogP5.41
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 18342328) is [[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CSc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1Br.
What is the InChIKey of [[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is LUGMKYJRESDCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF2N3O3PS/c17-13-7-9(1-6-12(13)16(19,20)27(24,25)26)8-28-15-21-14(22-23-15)10-2-4-11(18)5-3-10/h1-7H,8H2,(H,21,22,23)(H2,24,25,26).
What are the key properties of [[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 510.68 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18342328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).