1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine

C12H16N4S — CID 64621992

IUPAC1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESCCc1ccc(C(N)CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H16N4S/c1-2-9-3-5-10(6-4-9)11(13)7-17-12-14-8-15-16-12/h3-6,8,11H,2,7,13H2,1H3,(H,14,15,16)
InChIKeyHJELYDJTKDWKKU-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.16
Rot. Bonds5

About 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine

1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (PubChem CID 64621992) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
PubChem CID64621992
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESCCc1ccc(C(N)CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H16N4S/c1-2-9-3-5-10(6-4-9)11(13)7-17-12-14-8-15-16-12/h3-6,8,11H,2,7,13H2,1H3,(H,14,15,16)
InChIKeyHJELYDJTKDWKKU-UHFFFAOYSA-N
XLogP2.16
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The IUPAC name of 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (CID 64621992) is 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.
What is the SMILES notation for 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The canonical SMILES for 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is CCc1ccc(C(N)CSc2ncn[nH]2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The InChIKey is HJELYDJTKDWKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-2-9-3-5-10(6-4-9)11(13)7-17-12-14-8-15-16-12/h3-6,8,11H,2,7,13H2,1H3,(H,14,15,16).
What are the key properties of 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine has a molecular weight of 248.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is sourced from PubChem (CID 64621992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).