1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine

C13H18N4O2S — CID 64621017

IUPAC1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESCNC(CSc1ncn[nH]1)c1cc(OC)ccc1OC
InChIInChI=1S/C13H18N4O2S/c1-14-11(7-20-13-15-8-16-17-13)10-6-9(18-2)4-5-12(10)19-3/h4-6,8,11,14H,7H2,1-3H3,(H,15,16,17)
InChIKeyPXXRCGTUJUGGJR-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.87
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine

1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (PubChem CID 64621017) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
PubChem CID64621017
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESCNC(CSc1ncn[nH]1)c1cc(OC)ccc1OC
InChIInChI=1S/C13H18N4O2S/c1-14-11(7-20-13-15-8-16-17-13)10-6-9(18-2)4-5-12(10)19-3/h4-6,8,11,14H,7H2,1-3H3,(H,15,16,17)
InChIKeyPXXRCGTUJUGGJR-UHFFFAOYSA-N
XLogP1.87
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64626734
N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64619649
N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64622182
N-[1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64619474
1-(2,5-dimethoxyphenyl)-N-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
CID 106927797
1-(2,5-dimethoxyphenyl)-N,5-dimethylhexan-1-amine
CID 105028971
1-(2,5-dimethoxyphenyl)-N-methyl-2-(oxan-4-ylsulfanyl)ethanamine
CID 64627745
1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3-oxazol-2-ylsulfanyl)ethanamine
CID 106927417
1-(2,5-dimethoxyphenyl)-N-methyloctan-1-amine
CID 43481978
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 64619425
1-(2,5-dimethoxyphenyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 62799340
1-(2,5-dimethoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954299

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (CID 64621017) is 1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is CNC(CSc1ncn[nH]1)c1cc(OC)ccc1OC.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The InChIKey is PXXRCGTUJUGGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-14-11(7-20-13-15-8-16-17-13)10-6-9(18-2)4-5-12(10)19-3/h4-6,8,11,14H,7H2,1-3H3,(H,15,16,17).
What are the key properties of 1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine has a molecular weight of 294.38 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is sourced from PubChem (CID 64621017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).