[4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C7H11F3N4S — CID 63313393

IUPAC[4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SC(F)(F)F
InChIInChI=1S/C7H11F3N4S/c1-4(2)14-5(3-11)12-13-6(14)15-7(8,9)10/h4H,3,11H2,1-2H3
InChIKeyOYTYIVZYXPPFFF-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.93
Rot. Bonds3

About [4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

[4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313393) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is [4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID63313393
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC Name[4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SC(F)(F)F
InChIInChI=1S/C7H11F3N4S/c1-4(2)14-5(3-11)12-13-6(14)15-7(8,9)10/h4H,3,11H2,1-2H3
InChIKeyOYTYIVZYXPPFFF-UHFFFAOYSA-N
XLogP1.93
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride
CID 75480384
[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methanamine
CID 33752720
4-Ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 18931520
3-Methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395385
3-Methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395396
[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium
CID 59438764
(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
CID 59438765
1-[4-Ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine;hydrochloride
CID 68476482
1-[4-Ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
CID 68476483
[4-Propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine
CID 112593739
[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium chloride
CID 158426216
(6S)-6-methyl-3-(trifluoromethylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 179054028

Frequently Asked Questions

What is the IUPAC name of [4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 63313393) is [4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1SC(F)(F)F.
What is the InChIKey of [4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is OYTYIVZYXPPFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c1-4(2)14-5(3-11)12-13-6(14)15-7(8,9)10/h4H,3,11H2,1-2H3.
What are the key properties of [4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 240.25 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propan-2-yl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).