[4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride

C13H19ClN4O2S2 — CID 154905801

IUPAC[4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCc1ccccc1-n1c(CN)nnc1SCCS(C)(=O)=O.Cl
InChIInChI=1S/C13H18N4O2S2.ClH/c1-10-5-3-4-6-11(10)17-12(9-14)15-16-13(17)20-7-8-21(2,18)19;/h3-6H,7-9,14H2,1-2H3;1H
InChIKeyXMJXRYKRESMBMM-UHFFFAOYSA-N
MW362.91 g/mol
LogP1.59
Rot. Bonds6

About [4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride

[4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 154905801) has the molecular formula C13H19ClN4O2S2 and a molecular weight of 362.91 g/mol. Its IUPAC name is [4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID154905801
Molecular FormulaC13H19ClN4O2S2
Molecular Weight362.91 g/mol
Exact Mass362.06
IUPAC Name[4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCc1ccccc1-n1c(CN)nnc1SCCS(C)(=O)=O.Cl
InChIInChI=1S/C13H18N4O2S2.ClH/c1-10-5-3-4-6-11(10)17-12(9-14)15-16-13(17)20-7-8-21(2,18)19;/h3-6H,7-9,14H2,1-2H3;1H
InChIKeyXMJXRYKRESMBMM-UHFFFAOYSA-N
XLogP1.59
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride with MolForge

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Related Compounds

2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride
CID 154903981
[4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 122565428
3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one
CID 51142904
2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56706068
3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 78767514
3-(2-methylfuran-3-yl)-5-(2-methylsulfonylethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 51142941
ethyl 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123974
3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline
CID 115551296
N-[[4-(2-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-sulfonamide
CID 42277593
4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 55329437
4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 51142856
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 42730771

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of [4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 154905801) is [4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for [4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride is Cc1ccccc1-n1c(CN)nnc1SCCS(C)(=O)=O.Cl.
What is the InChIKey of [4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is XMJXRYKRESMBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2.ClH/c1-10-5-3-4-6-11(10)17-12(9-14)15-16-13(17)20-7-8-21(2,18)19;/h3-6H,7-9,14H2,1-2H3;1H.
What are the key properties of [4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride?
[4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 362.91 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 154905801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).