5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole

C6H7BrF3N3S — CID 104602631

IUPAC5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCC(Br)C(F)(F)F
InChIInChI=1S/C6H7BrF3N3S/c1-13-5(11-3-12-13)14-2-4(7)6(8,9)10/h3-4H,2H2,1H3
InChIKeyMGRIMDZLAATDOG-UHFFFAOYSA-N
MW290.11 g/mol
LogP2.23
Rot. Bonds3

About 5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole

5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole (PubChem CID 104602631) has the molecular formula C6H7BrF3N3S and a molecular weight of 290.11 g/mol. Its IUPAC name is 5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole
PubChem CID104602631
Molecular FormulaC6H7BrF3N3S
Molecular Weight290.11 g/mol
Exact Mass288.95
IUPAC Name5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCC(Br)C(F)(F)F
InChIInChI=1S/C6H7BrF3N3S/c1-13-5(11-3-12-13)14-2-4(7)6(8,9)10/h3-4H,2H2,1H3
InChIKeyMGRIMDZLAATDOG-UHFFFAOYSA-N
XLogP2.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 52.23
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 5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole (CID 104602631) is 5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole is Cn1ncnc1SCC(Br)C(F)(F)F.
What is the InChIKey of 5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole?
The InChIKey is MGRIMDZLAATDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF3N3S/c1-13-5(11-3-12-13)14-2-4(7)6(8,9)10/h3-4H,2H2,1H3.
What are the key properties of 5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole?
5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole has a molecular weight of 290.11 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1-methyl-1,2,4-triazole is sourced from PubChem (CID 104602631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).