3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

C11H14N4OS — CID 64572165

IUPAC3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCn2c(N)n[nH]c2=S)cc1
InChIInChI=1S/C11H14N4OS/c1-16-9-4-2-8(3-5-9)6-7-15-10(12)13-14-11(15)17/h2-5H,6-7H2,1H3,(H2,12,13)(H,14,17)
InChIKeyCMDLPTGIWYFGIZ-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.77
Rot. Bonds4

About 3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 64572165) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID64572165
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCn2c(N)n[nH]c2=S)cc1
InChIInChI=1S/C11H14N4OS/c1-16-9-4-2-8(3-5-9)6-7-15-10(12)13-14-11(15)17/h2-5H,6-7H2,1H3,(H2,12,13)(H,14,17)
InChIKeyCMDLPTGIWYFGIZ-UHFFFAOYSA-N
XLogP1.77
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.77
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-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 64572165) is 3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is COc1ccc(CCn2c(N)n[nH]c2=S)cc1.
What is the InChIKey of 3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CMDLPTGIWYFGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-16-9-4-2-8(3-5-9)6-7-15-10(12)13-14-11(15)17/h2-5H,6-7H2,1H3,(H2,12,13)(H,14,17).
What are the key properties of 3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 250.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64572165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).