1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine

C8H13F3N4S — CID 83900937

IUPAC1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine
SMILESCSc1nnc(CC(C)N)n1CC(F)(F)F
InChIInChI=1S/C8H13F3N4S/c1-5(12)3-6-13-14-7(16-2)15(6)4-8(9,10)11/h5H,3-4,12H2,1-2H3
InChIKeyLLFIOVNJMGOEKC-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.45
Rot. Bonds4

About 1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine

1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine (PubChem CID 83900937) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine
PubChem CID83900937
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine
SMILESCSc1nnc(CC(C)N)n1CC(F)(F)F
InChIInChI=1S/C8H13F3N4S/c1-5(12)3-6-13-14-7(16-2)15(6)4-8(9,10)11/h5H,3-4,12H2,1-2H3
InChIKeyLLFIOVNJMGOEKC-UHFFFAOYSA-N
XLogP1.45
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole
CID 646187
3-[4-(2-methylpropyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]propan-1-amine hydroiodide
CID 42893063
3-[4-cyclopentyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]propan-1-amine hydroiodide
CID 71758703
2-(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethanamine
CID 1448424
6-(4-Ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexan-1-amine
CID 4788174
3-[4-cyclopentyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]propan-1-amine
CID 4962748
3-Methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395385
4-Butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395419
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine?
The IUPAC name of 1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine (CID 83900937) is 1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine.
What is the SMILES notation for 1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine?
The canonical SMILES for 1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine is CSc1nnc(CC(C)N)n1CC(F)(F)F.
What is the InChIKey of 1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine?
The InChIKey is LLFIOVNJMGOEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-5(12)3-6-13-14-7(16-2)15(6)4-8(9,10)11/h5H,3-4,12H2,1-2H3.
What are the key properties of 1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine?
1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine has a molecular weight of 254.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine is sourced from PubChem (CID 83900937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).