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

C13H18ClFN4S — CID 154905274

IUPAC1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1nnc(SCc2ccc(F)c(C)c2)n1C.Cl
InChIInChI=1S/C13H17FN4S.ClH/c1-9-6-10(4-5-11(9)14)8-19-13-17-16-12(7-15-2)18(13)3;/h4-6,15H,7-8H2,1-3H3;1H
InChIKeyZHZBHJMLMPDGOY-UHFFFAOYSA-N
MW316.83 g/mol
LogP2.70
Rot. Bonds5

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

1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 154905274) has the molecular formula C13H18ClFN4S and a molecular weight of 316.83 g/mol. Its IUPAC name is 1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID154905274
Molecular FormulaC13H18ClFN4S
Molecular Weight316.83 g/mol
Exact Mass316.09
IUPAC Name1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1nnc(SCc2ccc(F)c(C)c2)n1C.Cl
InChIInChI=1S/C13H17FN4S.ClH/c1-9-6-10(4-5-11(9)14)8-19-13-17-16-12(7-15-2)18(13)3;/h4-6,15H,7-8H2,1-3H3;1H
InChIKeyZHZBHJMLMPDGOY-UHFFFAOYSA-N
XLogP2.70
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride with MolForge

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Related Compounds

1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154906469
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
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 1007997
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
3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 95900133
3-[(4-chloro-3-methylphenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2944269
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride (CID 154905274) is 1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride is CNCc1nnc(SCc2ccc(F)c(C)c2)n1C.Cl.
What is the InChIKey of 1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is ZHZBHJMLMPDGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S.ClH/c1-9-6-10(4-5-11(9)14)8-19-13-17-16-12(7-15-2)18(13)3;/h4-6,15H,7-8H2,1-3H3;1H.
What are the key properties of 1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 316.83 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 154905274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).