2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

C14H20BrFN4O3S2 — CID 126621218

IUPAC2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1nc(-c2ncc(Br)cc2F)nc1S(C)(=O)=O
InChIInChI=1S/C14H20BrFN4O3S2/c1-24(2,3)6-5-23-9-20-14(25(4,21)22)18-13(19-20)12-11(16)7-10(15)8-17-12/h7-8H,5-6,9H2,1-4H3
InChIKeyZCKVIOIJIJHKFI-UHFFFAOYSA-N
MW455.38 g/mol
LogP2.31
Rot. Bonds7

About 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 126621218) has the molecular formula C14H20BrFN4O3S2 and a molecular weight of 455.38 g/mol. Its IUPAC name is 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID126621218
Molecular FormulaC14H20BrFN4O3S2
Molecular Weight455.38 g/mol
Exact Mass454.01
IUPAC Name2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1nc(-c2ncc(Br)cc2F)nc1S(C)(=O)=O
InChIInChI=1S/C14H20BrFN4O3S2/c1-24(2,3)6-5-23-9-20-14(25(4,21)22)18-13(19-20)12-11(16)7-10(15)8-17-12/h7-8H,5-6,9H2,1-4H3
InChIKeyZCKVIOIJIJHKFI-UHFFFAOYSA-N
XLogP2.31
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (CID 126621218) is 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is CS(C)(C)CCOCn1nc(-c2ncc(Br)cc2F)nc1S(C)(=O)=O.
What is the InChIKey of 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is ZCKVIOIJIJHKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN4O3S2/c1-24(2,3)6-5-23-9-20-14(25(4,21)22)18-13(19-20)12-11(16)7-10(15)8-17-12/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 455.38 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 126621218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).