1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine

C12H14BrFN4S — CID 106462563

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
SMILESCNC(CSc1cccc(F)c1)c1c(Br)nnn1C
InChIInChI=1S/C12H14BrFN4S/c1-15-10(11-12(13)16-17-18(11)2)7-19-9-5-3-4-8(14)6-9/h3-6,10,15H,7H2,1-2H3
InChIKeyQSCNBNLBWYTEJL-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.77
Rot. Bonds5

About 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine

1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine (PubChem CID 106462563) has the molecular formula C12H14BrFN4S and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
PubChem CID106462563
Molecular FormulaC12H14BrFN4S
Molecular Weight345.24 g/mol
Exact Mass344.01
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
SMILESCNC(CSc1cccc(F)c1)c1c(Br)nnn1C
InChIInChI=1S/C12H14BrFN4S/c1-15-10(11-12(13)16-17-18(11)2)7-19-9-5-3-4-8(14)6-9/h3-6,10,15H,7H2,1-2H3
InChIKeyQSCNBNLBWYTEJL-UHFFFAOYSA-N
XLogP2.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 114656071
1-(3-fluorophenyl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66072488
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
CID 106462568
1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66071458
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanyl-N-methylethanamine
CID 106462442
1-(2,5-difluorophenyl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66072696
1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine
CID 114656359
2-(3-fluorophenyl)sulfanyl-N-methyl-1-(2-propylpyrazol-3-yl)ethanamine
CID 66070427
1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66071865
2-(4-bromophenyl)sulfanyl-1-(3-fluorophenyl)-N-methylethanamine
CID 66055898
2-(3-fluorophenyl)sulfanyl-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106783376
2-(3-bromophenyl)sulfanyl-1-(2,5-difluorophenyl)-N-methylethanamine
CID 66159611

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine (CID 106462563) is 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine is CNC(CSc1cccc(F)c1)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine?
The InChIKey is QSCNBNLBWYTEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4S/c1-15-10(11-12(13)16-17-18(11)2)7-19-9-5-3-4-8(14)6-9/h3-6,10,15H,7H2,1-2H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine?
1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine has a molecular weight of 345.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine is sourced from PubChem (CID 106462563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).