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

C13H15ClF4N4S — CID 154906469

IUPAC1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1nnc(SCc2ccc(C(F)(F)F)c(F)c2)n1C.Cl
InChIInChI=1S/C13H14F4N4S.ClH/c1-18-6-11-19-20-12(21(11)2)22-7-8-3-4-9(10(14)5-8)13(15,16)17;/h3-5,18H,6-7H2,1-2H3;1H
InChIKeyAGXBNBZBCKYKLA-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.41
Rot. Bonds5

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

1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 154906469) has the molecular formula C13H15ClF4N4S and a molecular weight of 370.80 g/mol. Its IUPAC name is 1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID154906469
Molecular FormulaC13H15ClF4N4S
Molecular Weight370.80 g/mol
Exact Mass370.06
IUPAC Name1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1nnc(SCc2ccc(C(F)(F)F)c(F)c2)n1C.Cl
InChIInChI=1S/C13H14F4N4S.ClH/c1-18-6-11-19-20-12(21(11)2)22-7-8-3-4-9(10(14)5-8)13(15,16)17;/h3-5,18H,6-7H2,1-2H3;1H
InChIKeyAGXBNBZBCKYKLA-UHFFFAOYSA-N
XLogP3.41
TPSA42.74 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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905274
1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905267
[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 103038218
[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313151
1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905848
4-chloro-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 1156393
2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
CID 154905604
tert-butyl N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823520
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide
CID 25365928
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
CID 17374413
1-[5-[(5-cyclopropyl-1,2-oxazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905647
tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823522

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride (CID 154906469) is 1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride is CNCc1nnc(SCc2ccc(C(F)(F)F)c(F)c2)n1C.Cl.
What is the InChIKey of 1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is AGXBNBZBCKYKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N4S.ClH/c1-18-6-11-19-20-12(21(11)2)22-7-8-3-4-9(10(14)5-8)13(15,16)17;/h3-5,18H,6-7H2,1-2H3;1H.
What are the key properties of 1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 370.80 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 154906469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).