[4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride

C12H14ClF3N4OS — CID 154905308

IUPAC[4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCl.Cn1c(CN)nnc1SCc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H13F3N4OS.ClH/c1-19-10(6-16)17-18-11(19)21-7-8-4-2-3-5-9(8)20-12(13,14)15;/h2-5H,6-7,16H2,1H3;1H
InChIKeyWOPFVPRQMVYBGV-UHFFFAOYSA-N
MW354.79 g/mol
LogP2.89
Rot. Bonds5

About [4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride

[4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 154905308) has the molecular formula C12H14ClF3N4OS and a molecular weight of 354.79 g/mol. Its IUPAC name is [4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID154905308
Molecular FormulaC12H14ClF3N4OS
Molecular Weight354.79 g/mol
Exact Mass354.05
IUPAC Name[4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCl.Cn1c(CN)nnc1SCc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H13F3N4OS.ClH/c1-19-10(6-16)17-18-11(19)21-7-8-4-2-3-5-9(8)20-12(13,14)15;/h2-5H,6-7,16H2,1H3;1H
InChIKeyWOPFVPRQMVYBGV-UHFFFAOYSA-N
XLogP2.89
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-methyl-5-(quinolin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 79235646
9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole
CID 172561966
[5-[(1,5-dimethylpyrazol-4-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904918
[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 140613163
[4-cyclopropyl-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314954
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315622
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 65322968
(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 75480383
[4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 64565683
[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904506
[1-[[2-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]methanamine
CID 122241298

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of [4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 154905308) is [4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for [4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is Cl.Cn1c(CN)nnc1SCc1ccccc1OC(F)(F)F.
What is the InChIKey of [4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is WOPFVPRQMVYBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS.ClH/c1-19-10(6-16)17-18-11(19)21-7-8-4-2-3-5-9(8)20-12(13,14)15;/h2-5H,6-7,16H2,1H3;1H.
What are the key properties of [4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
[4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 354.79 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 154905308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).