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

C11H14N4O2S — CID 40538649

IUPAC4-amino-3-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(OCc2n[nH]c(=S)n2N)cc1
InChIInChI=1S/C11H14N4O2S/c1-2-16-8-3-5-9(6-4-8)17-7-10-13-14-11(18)15(10)12/h3-6H,2,7,12H2,1H3,(H,14,18)
InChIKeyRLTZUWJTRXXRTF-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.63
Rot. Bonds5

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

4-amino-3-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 40538649) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 4-amino-3-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID40538649
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name4-amino-3-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(OCc2n[nH]c(=S)n2N)cc1
InChIInChI=1S/C11H14N4O2S/c1-2-16-8-3-5-9(6-4-8)17-7-10-13-14-11(18)15(10)12/h3-6H,2,7,12H2,1H3,(H,14,18)
InChIKeyRLTZUWJTRXXRTF-UHFFFAOYSA-N
XLogP1.63
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 40538649) is 4-amino-3-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione is CCOc1ccc(OCc2n[nH]c(=S)n2N)cc1.
What is the InChIKey of 4-amino-3-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RLTZUWJTRXXRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-2-16-8-3-5-9(6-4-8)17-7-10-13-14-11(18)15(10)12/h3-6H,2,7,12H2,1H3,(H,14,18).
What are the key properties of 4-amino-3-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 266.33 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40538649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).