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

C10H12N4OS — CID 2526769

IUPAC4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C10H12N4OS/c1-2-15-8-6-4-3-5-7(8)9-12-13-10(16)14(9)11/h3-6H,2,11H2,1H3,(H,13,16)
InChIKeyRQKTUPNWHFQWBD-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.72
Rot. Bonds3

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

4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2526769) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2526769
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C10H12N4OS/c1-2-15-8-6-4-3-5-7(8)9-12-13-10(16)14(9)11/h3-6H,2,11H2,1H3,(H,13,16)
InChIKeyRQKTUPNWHFQWBD-UHFFFAOYSA-N
XLogP1.72
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.72
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 4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 2526769) is 4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccccc1-c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RQKTUPNWHFQWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-2-15-8-6-4-3-5-7(8)9-12-13-10(16)14(9)11/h3-6H,2,11H2,1H3,(H,13,16).
What are the key properties of 4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 236.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2526769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).