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

C13H15ClF4N4S — CID 154905604

IUPAC2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
SMILESCl.Cn1c(CCN)nnc1SCc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H14F4N4S.ClH/c1-21-11(4-5-18)19-20-12(21)22-7-8-6-9(13(15,16)17)2-3-10(8)14;/h2-3,6H,4-5,7,18H2,1H3;1H
InChIKeyTYLIAKBSJDMSQL-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.19
Rot. Bonds5

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

2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride (PubChem CID 154905604) has the molecular formula C13H15ClF4N4S and a molecular weight of 370.80 g/mol. Its IUPAC name is 2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
PubChem CID154905604
Molecular FormulaC13H15ClF4N4S
Molecular Weight370.80 g/mol
Exact Mass370.06
IUPAC Name2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
SMILESCl.Cn1c(CCN)nnc1SCc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H14F4N4S.ClH/c1-21-11(4-5-18)19-20-12(21)22-7-8-6-9(13(15,16)17)2-3-10(8)14;/h2-3,6H,4-5,7,18H2,1H3;1H
InChIKeyTYLIAKBSJDMSQL-UHFFFAOYSA-N
XLogP3.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride (CID 154905604) is 2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride is Cl.Cn1c(CCN)nnc1SCc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride?
The InChIKey is TYLIAKBSJDMSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N4S.ClH/c1-21-11(4-5-18)19-20-12(21)22-7-8-6-9(13(15,16)17)2-3-10(8)14;/h2-3,6H,4-5,7,18H2,1H3;1H.
What are the key properties of 2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride?
2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride has a molecular weight of 370.80 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 154905604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).