3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid

C17H15BClF3N4O2S — CID 170875299

IUPAC3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid
SMILESOB(O)CCCSc1nnc(-c2ccc(Cl)nc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15BClF3N4O2S/c19-14-6-5-11(10-23-14)15-24-25-16(29-8-2-7-18(27)28)26(15)13-4-1-3-12(9-13)17(20,21)22/h1,3-6,9-10,27-28H,2,7-8H2
InChIKeyQMISLCHVMIYRKI-UHFFFAOYSA-N
MW442.66 g/mol
LogP3.96
Rot. Bonds7

About 3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid

3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid (PubChem CID 170875299) has the molecular formula C17H15BClF3N4O2S and a molecular weight of 442.66 g/mol. Its IUPAC name is 3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid.

Molecular Properties

Compound Name3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid
PubChem CID170875299
Molecular FormulaC17H15BClF3N4O2S
Molecular Weight442.66 g/mol
Exact Mass442.06
IUPAC Name3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid
SMILESOB(O)CCCSc1nnc(-c2ccc(Cl)nc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15BClF3N4O2S/c19-14-6-5-11(10-23-14)15-24-25-16(29-8-2-7-18(27)28)26(15)13-4-1-3-12(9-13)17(20,21)22/h1,3-6,9-10,27-28H,2,7-8H2
InChIKeyQMISLCHVMIYRKI-UHFFFAOYSA-N
XLogP3.96
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.66
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid?
The IUPAC name of 3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid (CID 170875299) is 3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid.
What is the SMILES notation for 3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid?
The canonical SMILES for 3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid is OB(O)CCCSc1nnc(-c2ccc(Cl)nc2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid?
The InChIKey is QMISLCHVMIYRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BClF3N4O2S/c19-14-6-5-11(10-23-14)15-24-25-16(29-8-2-7-18(27)28)26(15)13-4-1-3-12(9-13)17(20,21)22/h1,3-6,9-10,27-28H,2,7-8H2.
What are the key properties of 3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid?
3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid has a molecular weight of 442.66 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propylboronic acid is sourced from PubChem (CID 170875299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).