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

C13H18N4OS — CID 64626537

IUPAC1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCNC(CSc1n[nH]c(C)n1)c1cccc(OC)c1
InChIInChI=1S/C13H18N4OS/c1-9-15-13(17-16-9)19-8-12(14-2)10-5-4-6-11(7-10)18-3/h4-7,12,14H,8H2,1-3H3,(H,15,16,17)
InChIKeyZRGATZHJJVDDME-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.17
Rot. Bonds6

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

1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 64626537) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID64626537
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCNC(CSc1n[nH]c(C)n1)c1cccc(OC)c1
InChIInChI=1S/C13H18N4OS/c1-9-15-13(17-16-9)19-8-12(14-2)10-5-4-6-11(7-10)18-3/h4-7,12,14H,8H2,1-3H3,(H,15,16,17)
InChIKeyZRGATZHJJVDDME-UHFFFAOYSA-N
XLogP2.17
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine with MolForge

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Related Compounds

1-(3-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 113221262
1-(2,5-dimethoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64626734
1-(3-methoxyphenyl)-2-(2-methoxyphenyl)sulfanyl-N-methylethanamine
CID 64627923
1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64627526
1-methoxy-N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
CID 107511444
3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylbutan-2-ol
CID 107772501
3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol
CID 79671248
N-ethyl-1-(3-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanamine
CID 64650219
3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 39020131
2-(4-fluorophenyl)-1-(3-methoxyphenyl)-N-methylethanamine
CID 60799315
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
CID 64536573
1-(3-methoxyphenyl)-N-methyloctan-1-amine
CID 62606041

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 64626537) is 1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine is CNC(CSc1n[nH]c(C)n1)c1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is ZRGATZHJJVDDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9-15-13(17-16-9)19-8-12(14-2)10-5-4-6-11(7-10)18-3/h4-7,12,14H,8H2,1-3H3,(H,15,16,17).
What are the key properties of 1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 278.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 64626537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).