1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine

C12H16N4S — CID 105359472

IUPAC1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(CCSc2ccccc2)n1
InChIInChI=1S/C12H16N4S/c1-10(13)12-14-9-16(15-12)7-8-17-11-5-3-2-4-6-11/h2-6,9-10H,7-8,13H2,1H3
InChIKeyYNWAWFWHKRIBAN-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.09
Rot. Bonds5

About 1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine

1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 105359472) has the molecular formula C12H16N4S and a molecular weight of 248.36 g/mol. Its IUPAC name is 1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID105359472
Molecular FormulaC12H16N4S
Molecular Weight248.36 g/mol
Exact Mass248.11
IUPAC Name1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(CCSc2ccccc2)n1
InChIInChI=1S/C12H16N4S/c1-10(13)12-14-9-16(15-12)7-8-17-11-5-3-2-4-6-11/h2-6,9-10H,7-8,13H2,1H3
InChIKeyYNWAWFWHKRIBAN-UHFFFAOYSA-N
XLogP2.09
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]ethanamine
CID 105359524
1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine
CID 79228688
1-[1-(2-butoxyethyl)-1,2,4-triazol-3-yl]ethanamine
CID 105359731
2-[3-(1-aminoethyl)-1,2,4-triazol-1-yl]-N-phenylacetamide
CID 105359732
4-(2-phenylsulfanylethylsulfanyl)butan-2-amine
CID 79222065
N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine
CID 79229111
1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359607
1-phenyl-3-phenylsulfanylpropan-1-amine
CID 132891646
1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359509
1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol
CID 79228275
2-phenylsulfanyl-1-(4-propan-2-ylphenyl)ethanamine
CID 64621935
1-(2-phenylsulfanylethyl)pyrazol-4-ol
CID 116799458

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine (CID 105359472) is 1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine is CC(N)c1ncn(CCSc2ccccc2)n1.
What is the InChIKey of 1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is YNWAWFWHKRIBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-10(13)12-14-9-16(15-12)7-8-17-11-5-3-2-4-6-11/h2-6,9-10H,7-8,13H2,1H3.
What are the key properties of 1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine?
1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 248.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 105359472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).