1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

C13H18N4OS — CID 64648545

IUPAC1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCCOc1ccccc1C(N)CSc1nncn1C
InChIInChI=1S/C13H18N4OS/c1-3-18-12-7-5-4-6-10(12)11(14)8-19-13-16-15-9-17(13)2/h4-7,9,11H,3,8,14H2,1-2H3
InChIKeyXWWTWRQVGDOHET-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.01
Rot. Bonds6

About 1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 64648545) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID64648545
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCCOc1ccccc1C(N)CSc1nncn1C
InChIInChI=1S/C13H18N4OS/c1-3-18-12-7-5-4-6-10(12)11(14)8-19-13-16-15-9-17(13)2/h4-7,9,11H,3,8,14H2,1-2H3
InChIKeyXWWTWRQVGDOHET-UHFFFAOYSA-N
XLogP2.01
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64649533
1-(2-ethoxyphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64628170
1-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64648152
(1S)-1-(2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171221746
(1R)-1-(2-ethoxyphenyl)-2-fluoroethanamine
CID 124705479
3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride
CID 86262548
methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 94055657
(1R)-1-[2-(ethoxymethoxy)phenyl]propan-1-amine
CID 65369462
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 43189336
3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784548
2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 43530547
1-(2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanamine
CID 64649620

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 64648545) is 1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is CCOc1ccccc1C(N)CSc1nncn1C.
What is the InChIKey of 1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is XWWTWRQVGDOHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-18-12-7-5-4-6-10(12)11(14)8-19-13-16-15-9-17(13)2/h4-7,9,11H,3,8,14H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 278.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 64648545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).