2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine

C12H16N4S — CID 82480386

IUPAC2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCSc1ccc(-c2nc(CCN)nn2C)cc1
InChIInChI=1S/C12H16N4S/c1-16-12(14-11(15-16)7-8-13)9-3-5-10(17-2)6-4-9/h3-6H,7-8,13H2,1-2H3
InChIKeyFZRJAGZVYMUCAW-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.71
Rot. Bonds4

About 2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine

2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 82480386) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID82480386
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCSc1ccc(-c2nc(CCN)nn2C)cc1
InChIInChI=1S/C12H16N4S/c1-16-12(14-11(15-16)7-8-13)9-3-5-10(17-2)6-4-9/h3-6H,7-8,13H2,1-2H3
InChIKeyFZRJAGZVYMUCAW-UHFFFAOYSA-N
XLogP1.71
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82472579
4-[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 82479150
2-[5-(4-fluoro-3-methylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82475862
2-[5-(4-ethoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96662776
2-[4-methyl-6-(4-methylsulfanylphenyl)pyrimidin-2-yl]ethanamine
CID 82484222
3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82486818
2-[5-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82489655
1-methyl-5-phenyl-3-propyl-1,2,4-triazole;ruthenium(3+)
CID 160958444
3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine
CID 116898098
2-[1-methyl-5-[2-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]ethanamine
CID 98017069
[1-methyl-2-(4-methylsulfanylphenyl)benzimidazol-4-yl]methanamine
CID 104721477
3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 79206531

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine (CID 82480386) is 2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine is CSc1ccc(-c2nc(CCN)nn2C)cc1.
What is the InChIKey of 2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is FZRJAGZVYMUCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-16-12(14-11(15-16)7-8-13)9-3-5-10(17-2)6-4-9/h3-6H,7-8,13H2,1-2H3.
What are the key properties of 2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine?
2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 248.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 82480386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).