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

C11H14N4O3S — CID 1214965

IUPAC4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2N)cc(OC)c1OC
InChIInChI=1S/C11H14N4O3S/c1-16-7-4-6(5-8(17-2)9(7)18-3)10-13-14-11(19)15(10)12/h4-5H,12H2,1-3H3,(H,14,19)
InChIKeyNALLUPJPVVQUMH-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.35
Rot. Bonds4

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

4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1214965) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1214965
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2N)cc(OC)c1OC
InChIInChI=1S/C11H14N4O3S/c1-16-7-4-6(5-8(17-2)9(7)18-3)10-13-14-11(19)15(10)12/h4-5H,12H2,1-3H3,(H,14,19)
InChIKeyNALLUPJPVVQUMH-UHFFFAOYSA-N
XLogP1.35
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 1214965) is 4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(-c2n[nH]c(=S)n2N)cc(OC)c1OC.
What is the InChIKey of 4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NALLUPJPVVQUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-16-7-4-6(5-8(17-2)9(7)18-3)10-13-14-11(19)15(10)12/h4-5H,12H2,1-3H3,(H,14,19).
What are the key properties of 4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 282.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1214965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).