4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole

C12H11BrF3N3S — CID 62401989

IUPAC4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole
SMILESFC(F)(F)c1cccc(SCCn2cc(CBr)nn2)c1
InChIInChI=1S/C12H11BrF3N3S/c13-7-10-8-19(18-17-10)4-5-20-11-3-1-2-9(6-11)12(14,15)16/h1-3,6,8H,4-5,7H2
InChIKeyVVHIEPPCMIYQPE-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.98
Rot. Bonds5

About 4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole

4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole (PubChem CID 62401989) has the molecular formula C12H11BrF3N3S and a molecular weight of 366.21 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole
PubChem CID62401989
Molecular FormulaC12H11BrF3N3S
Molecular Weight366.21 g/mol
Exact Mass364.98
IUPAC Name4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole
SMILESFC(F)(F)c1cccc(SCCn2cc(CBr)nn2)c1
InChIInChI=1S/C12H11BrF3N3S/c13-7-10-8-19(18-17-10)4-5-20-11-3-1-2-9(6-11)12(14,15)16/h1-3,6,8H,4-5,7H2
InChIKeyVVHIEPPCMIYQPE-UHFFFAOYSA-N
XLogP3.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole (CID 62401989) is 4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole is FC(F)(F)c1cccc(SCCn2cc(CBr)nn2)c1.
What is the InChIKey of 4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole?
The InChIKey is VVHIEPPCMIYQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3S/c13-7-10-8-19(18-17-10)4-5-20-11-3-1-2-9(6-11)12(14,15)16/h1-3,6,8H,4-5,7H2.
What are the key properties of 4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole?
4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole has a molecular weight of 366.21 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole is sourced from PubChem (CID 62401989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).