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

C9H15F3N4S — CID 114187729

IUPACN-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCC(C)n1ncnc1CNCCSC(F)(F)F
InChIInChI=1S/C9H15F3N4S/c1-7(2)16-8(14-6-15-16)5-13-3-4-17-9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyLVJMBDKONDFMSJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.20
Rot. Bonds6

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

N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 114187729) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID114187729
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC NameN-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCC(C)n1ncnc1CNCCSC(F)(F)F
InChIInChI=1S/C9H15F3N4S/c1-7(2)16-8(14-6-15-16)5-13-3-4-17-9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyLVJMBDKONDFMSJ-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 114187729) is N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CC(C)n1ncnc1CNCCSC(F)(F)F.
What is the InChIKey of N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is LVJMBDKONDFMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-7(2)16-8(14-6-15-16)5-13-3-4-17-9(10,11)12/h6-7,13H,3-5H2,1-2H3.
What are the key properties of N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 268.31 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 114187729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).