3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine

C14H16BrF3N4OS — CID 166399366

IUPAC3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine
SMILESCSCCc1nc(-c2ncccc2Br)n(CCOCC(F)(F)F)n1
InChIInChI=1S/C14H16BrF3N4OS/c1-24-8-4-11-20-13(12-10(15)3-2-5-19-12)22(21-11)6-7-23-9-14(16,17)18/h2-3,5H,4,6-9H2,1H3
InChIKeyQXDNLHCLTYZQSY-UHFFFAOYSA-N
MW425.27 g/mol
LogP3.59
Rot. Bonds8

About 3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine

3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 166399366) has the molecular formula C14H16BrF3N4OS and a molecular weight of 425.27 g/mol. Its IUPAC name is 3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID166399366
Molecular FormulaC14H16BrF3N4OS
Molecular Weight425.27 g/mol
Exact Mass424.02
IUPAC Name3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine
SMILESCSCCc1nc(-c2ncccc2Br)n(CCOCC(F)(F)F)n1
InChIInChI=1S/C14H16BrF3N4OS/c1-24-8-4-11-20-13(12-10(15)3-2-5-19-12)22(21-11)6-7-23-9-14(16,17)18/h2-3,5H,4,6-9H2,1H3
InChIKeyQXDNLHCLTYZQSY-UHFFFAOYSA-N
XLogP3.59
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine (CID 166399366) is 3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine is CSCCc1nc(-c2ncccc2Br)n(CCOCC(F)(F)F)n1.
What is the InChIKey of 3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is QXDNLHCLTYZQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N4OS/c1-24-8-4-11-20-13(12-10(15)3-2-5-19-12)22(21-11)6-7-23-9-14(16,17)18/h2-3,5H,4,6-9H2,1H3.
What are the key properties of 3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine?
3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 425.27 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[5-(2-methylsulfanylethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 166399366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).