3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione

C12H16N4OS — CID 23563374

IUPAC3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C(N)COCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H16N4OS/c1-16-11(14-15-12(16)18)10(13)8-17-7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,15,18)
InChIKeyJPYLUQGSLKQOOE-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.69
Rot. Bonds5

About 3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 23563374) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID23563374
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C(N)COCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H16N4OS/c1-16-11(14-15-12(16)18)10(13)8-17-7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,15,18)
InChIKeyJPYLUQGSLKQOOE-UHFFFAOYSA-N
XLogP1.69
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 23563374) is 3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(C(N)COCc2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JPYLUQGSLKQOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-16-11(14-15-12(16)18)10(13)8-17-7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,15,18).
What are the key properties of 3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 264.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23563374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).