2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine

C13H18N4O3S — CID 100516683

IUPAC2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
SMILESCOc1cc(-c2nc(SCCN)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C13H18N4O3S/c1-18-9-6-8(7-10(19-2)11(9)20-3)12-15-13(17-16-12)21-5-4-14/h6-7H,4-5,14H2,1-3H3,(H,15,16,17)
InChIKeyXZRVLPYOVAAZIS-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.55
Rot. Bonds7

About 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine

2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine (PubChem CID 100516683) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
PubChem CID100516683
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
SMILESCOc1cc(-c2nc(SCCN)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C13H18N4O3S/c1-18-9-6-8(7-10(19-2)11(9)20-3)12-15-13(17-16-12)21-5-4-14/h6-7H,4-5,14H2,1-3H3,(H,15,16,17)
InChIKeyXZRVLPYOVAAZIS-UHFFFAOYSA-N
XLogP1.55
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
CID 171777306
N-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155552971
2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 100516817
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 155797665
2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
CID 144951775
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 66486746
5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole
CID 671837
[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 66486752
2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]ethanamine
CID 94830323
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 888792

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The IUPAC name of 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine (CID 100516683) is 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine.
What is the SMILES notation for 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The canonical SMILES for 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine is COc1cc(-c2nc(SCCN)n[nH]2)cc(OC)c1OC.
What is the InChIKey of 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The InChIKey is XZRVLPYOVAAZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-18-9-6-8(7-10(19-2)11(9)20-3)12-15-13(17-16-12)21-5-4-14/h6-7H,4-5,14H2,1-3H3,(H,15,16,17).
What are the key properties of 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine has a molecular weight of 310.38 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine is sourced from PubChem (CID 100516683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).