2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine

C13H15F3N4S — CID 65294693

IUPAC2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCc2ccc(C(F)(F)F)cc2)n1CCN
InChIInChI=1S/C13H15F3N4S/c1-9-18-19-12(20(9)7-6-17)21-8-10-2-4-11(5-3-10)13(14,15)16/h2-5H,6-8,17H2,1H3
InChIKeyIVHRICJVQKUJNN-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.86
Rot. Bonds5

About 2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine

2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine (PubChem CID 65294693) has the molecular formula C13H15F3N4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
PubChem CID65294693
Molecular FormulaC13H15F3N4S
Molecular Weight316.35 g/mol
Exact Mass316.10
IUPAC Name2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCc2ccc(C(F)(F)F)cc2)n1CCN
InChIInChI=1S/C13H15F3N4S/c1-9-18-19-12(20(9)7-6-17)21-8-10-2-4-11(5-3-10)13(14,15)16/h2-5H,6-8,17H2,1H3
InChIKeyIVHRICJVQKUJNN-UHFFFAOYSA-N
XLogP2.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294744
2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 114930401
3-tert-butyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35520319
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 3812547
2-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294653
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
CID 47124411
2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294363
4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 47124470
2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299071
2-[3-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 79222820
2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294155

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine (CID 65294693) is 2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine is Cc1nnc(SCc2ccc(C(F)(F)F)cc2)n1CCN.
What is the InChIKey of 2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is IVHRICJVQKUJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S/c1-9-18-19-12(20(9)7-6-17)21-8-10-2-4-11(5-3-10)13(14,15)16/h2-5H,6-8,17H2,1H3.
What are the key properties of 2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 316.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 65294693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).