N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine

C9H15F3N4S — CID 116617989

IUPACN-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ncnn1CCSC(F)(F)F
InChIInChI=1S/C9H15F3N4S/c1-7(2)13-5-8-14-6-15-16(8)3-4-17-9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyHOGLSPHUUXIKBG-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.03
Rot. Bonds6

About N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine

N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine (PubChem CID 116617989) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
PubChem CID116617989
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC NameN-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ncnn1CCSC(F)(F)F
InChIInChI=1S/C9H15F3N4S/c1-7(2)13-5-8-14-6-15-16(8)3-4-17-9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyHOGLSPHUUXIKBG-UHFFFAOYSA-N
XLogP2.03
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]tetrahydrothiophen-3-amine
CID 50962208
((1-(2,2-difluoroethyl)-1H-1,2,4-triazol-5-yl)methyl)(methyl)amine
CID 65649099
1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine
CID 178009259
2-(3,5-Dimethyl-1,2,4-triazol-1-yl)-3,3,3-trifluoropropan-1-amine
CID 61347471
3-(3,5-Dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-amine
CID 61647994
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62566463
[4-Propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313029
[5-(2,2-Difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313330
3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 64554817
[4-Propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 64565888
2,2,2-trifluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 65602344
3,3,3-trifluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 65602364

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine (CID 116617989) is N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine is CC(C)NCc1ncnn1CCSC(F)(F)F.
What is the InChIKey of N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The InChIKey is HOGLSPHUUXIKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-7(2)13-5-8-14-6-15-16(8)3-4-17-9(10,11)12/h6-7,13H,3-5H2,1-2H3.
What are the key properties of N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine?
N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine has a molecular weight of 268.31 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 116617989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).