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

C12H16N4O3S — CID 44513650

IUPAC4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(Cc2n[nH]c(=S)n2N)cc(OC)c1OC
InChIInChI=1S/C12H16N4O3S/c1-17-8-4-7(5-9(18-2)11(8)19-3)6-10-14-15-12(20)16(10)13/h4-5H,6,13H2,1-3H3,(H,15,20)
InChIKeyVTLIMEWWILDQSY-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.27
Rot. Bonds5

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

4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 44513650) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID44513650
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(Cc2n[nH]c(=S)n2N)cc(OC)c1OC
InChIInChI=1S/C12H16N4O3S/c1-17-8-4-7(5-9(18-2)11(8)19-3)6-10-14-15-12(20)16(10)13/h4-5H,6,13H2,1-3H3,(H,15,20)
InChIKeyVTLIMEWWILDQSY-UHFFFAOYSA-N
XLogP1.27
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 162660507
4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 2732211
4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 98713221
4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 2732215
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
3-butyl-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538552
6-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
CID 154379837
4-amino-3-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 847810
3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520103
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 22830982
3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11163224

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 44513650) is 4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1cc(Cc2n[nH]c(=S)n2N)cc(OC)c1OC.
What is the InChIKey of 4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VTLIMEWWILDQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-17-8-4-7(5-9(18-2)11(8)19-3)6-10-14-15-12(20)16(10)13/h4-5H,6,13H2,1-3H3,(H,15,20).
What are the key properties of 4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 296.35 g/mol, XLogP of 1.27, 5 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)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44513650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).