4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

C11H14N4OS — CID 823322

IUPAC4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(Cc2n[nH]c(=S)n2N)cc1
InChIInChI=1S/C11H14N4OS/c1-2-16-9-5-3-8(4-6-9)7-10-13-14-11(17)15(10)12/h3-6H,2,7,12H2,1H3,(H,14,17)
InChIKeyGAZVCXWBDFGXGD-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.64
Rot. Bonds4

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

4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 823322) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID823322
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(Cc2n[nH]c(=S)n2N)cc1
InChIInChI=1S/C11H14N4OS/c1-2-16-9-5-3-8(4-6-9)7-10-13-14-11(17)15(10)12/h3-6H,2,7,12H2,1H3,(H,14,17)
InChIKeyGAZVCXWBDFGXGD-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 44513650
4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 17370733
4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 829986
4-amino-3-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 847810
4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 29070772
4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 98713218
4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 3052508
6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione
CID 82554311
4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione
CID 15829029
4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 23006497
3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300083
5-[4-[(4-ethoxyphenyl)methyl]phenyl]-1H-pyrazole
CID 90323208

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 823322) is 4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is CCOc1ccc(Cc2n[nH]c(=S)n2N)cc1.
What is the InChIKey of 4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GAZVCXWBDFGXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-2-16-9-5-3-8(4-6-9)7-10-13-14-11(17)15(10)12/h3-6H,2,7,12H2,1H3,(H,14,17).
What are the key properties of 4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 250.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 823322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).