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

C11H14N4OS — CID 29070772

IUPAC4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(OCCc2n[nH]c(=S)n2N)c1
InChIInChI=1S/C11H14N4OS/c1-8-3-2-4-9(7-8)16-6-5-10-13-14-11(17)15(10)12/h2-4,7H,5-6,12H2,1H3,(H,14,17)
InChIKeyRYJVOKXTQJXQSN-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.58
Rot. Bonds4

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

4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 29070772) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID29070772
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(OCCc2n[nH]c(=S)n2N)c1
InChIInChI=1S/C11H14N4OS/c1-8-3-2-4-9(7-8)16-6-5-10-13-14-11(17)15(10)12/h2-4,7H,5-6,12H2,1H3,(H,14,17)
InChIKeyRYJVOKXTQJXQSN-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
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-benzyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 854799
3-[(3-methylphenoxy)methyl]-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione
CID 818328
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
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
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-amino-6-[2-(3-methylphenoxy)ethyl]-1H-1,3,5-triazine-4-thione
CID 83241772
4-[2-(3-methylphenoxy)ethyl]pyridine
CID 64765282
4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione
CID 10593180
N-methyl-N-[2-(3-methylphenoxy)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 31667105
5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione
CID 55017617
2-iodo-5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazole
CID 63383570
4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 29070772) is 4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione is Cc1cccc(OCCc2n[nH]c(=S)n2N)c1.
What is the InChIKey of 4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RYJVOKXTQJXQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-8-3-2-4-9(7-8)16-6-5-10-13-14-11(17)15(10)12/h2-4,7H,5-6,12H2,1H3,(H,14,17).
What are the key properties of 4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 250.33 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29070772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).