[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol

C23H15F6N3S — CID 87835846

IUPAC[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol
SMILESFC(F)(F)c1ccc(-c2nc(C(S)c3ccccn3)[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H15F6N3S/c24-22(25,26)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)23(27,28)29)32-21(31-18)20(33)17-3-1-2-12-30-17/h1-12,20,33H,(H,31,32)
InChIKeyANVJHLITFLTTOD-UHFFFAOYSA-N
MW479.45 g/mol
LogP7.20
Rot. Bonds4

About [4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol

[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol (PubChem CID 87835846) has the molecular formula C23H15F6N3S and a molecular weight of 479.45 g/mol. Its IUPAC name is [4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol.

Molecular Properties

Compound Name[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol
PubChem CID87835846
Molecular FormulaC23H15F6N3S
Molecular Weight479.45 g/mol
Exact Mass479.09
IUPAC Name[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol
SMILESFC(F)(F)c1ccc(-c2nc(C(S)c3ccccn3)[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H15F6N3S/c24-22(25,26)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)23(27,28)29)32-21(31-18)20(33)17-3-1-2-12-30-17/h1-12,20,33H,(H,31,32)
InChIKeyANVJHLITFLTTOD-UHFFFAOYSA-N
XLogP7.20
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol?
The IUPAC name of [4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol (CID 87835846) is [4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol.
What is the SMILES notation for [4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol?
The canonical SMILES for [4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol is FC(F)(F)c1ccc(-c2nc(C(S)c3ccccn3)[nH]c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol?
The InChIKey is ANVJHLITFLTTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N3S/c24-22(25,26)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)23(27,28)29)32-21(31-18)20(33)17-3-1-2-12-30-17/h1-12,20,33H,(H,31,32).
What are the key properties of [4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol?
[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol has a molecular weight of 479.45 g/mol, XLogP of 7.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-pyridin-2-ylmethanethiol is sourced from PubChem (CID 87835846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).