4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

C9H10N6O3S — CID 170794670

IUPAC4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(NN=Cc2ccc(O)c(O)c2O)n[nH]c1=S
InChIInChI=1S/C9H10N6O3S/c10-15-8(13-14-9(15)19)12-11-3-4-1-2-5(16)7(18)6(4)17/h1-3,16-18H,10H2,(H,12,13)(H,14,19)
InChIKeyHEPIYGAMUNIWML-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.22
Rot. Bonds3

About 4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (PubChem CID 170794670) has the molecular formula C9H10N6O3S and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
PubChem CID170794670
Molecular FormulaC9H10N6O3S
Molecular Weight282.29 g/mol
Exact Mass282.05
IUPAC Name4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(NN=Cc2ccc(O)c(O)c2O)n[nH]c1=S
InChIInChI=1S/C9H10N6O3S/c10-15-8(13-14-9(15)19)12-11-3-4-1-2-5(16)7(18)6(4)17/h1-3,16-18H,10H2,(H,12,13)(H,14,19)
InChIKeyHEPIYGAMUNIWML-UHFFFAOYSA-N
XLogP0.22
TPSA144.71 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.29
LogP ≤ 50.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (CID 170794670) is 4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is Nn1c(NN=Cc2ccc(O)c(O)c2O)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HEPIYGAMUNIWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O3S/c10-15-8(13-14-9(15)19)12-11-3-4-1-2-5(16)7(18)6(4)17/h1-3,16-18H,10H2,(H,12,13)(H,14,19).
What are the key properties of 4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 282.29 g/mol, XLogP of 0.22, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170794670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).