4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C14H14N6O2S — CID 1389025

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(C=Nn2c(-c3cc(C)[nH]n3)n[nH]c2=S)c1O
InChIInChI=1S/C14H14N6O2S/c1-8-6-10(17-16-8)13-18-19-14(23)20(13)15-7-9-4-3-5-11(22-2)12(9)21/h3-7,21H,1-2H3,(H,16,17)(H,19,23)
InChIKeyOOTYXRHFQMLHLX-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.24
Rot. Bonds4

About 4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 1389025) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID1389025
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(C=Nn2c(-c3cc(C)[nH]n3)n[nH]c2=S)c1O
InChIInChI=1S/C14H14N6O2S/c1-8-6-10(17-16-8)13-18-19-14(23)20(13)15-7-9-4-3-5-11(22-2)12(9)21/h3-7,21H,1-2H3,(H,16,17)(H,19,23)
InChIKeyOOTYXRHFQMLHLX-UHFFFAOYSA-N
XLogP2.24
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 1389025) is 4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is COc1cccc(C=Nn2c(-c3cc(C)[nH]n3)n[nH]c2=S)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OOTYXRHFQMLHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S/c1-8-6-10(17-16-8)13-18-19-14(23)20(13)15-7-9-4-3-5-11(22-2)12(9)21/h3-7,21H,1-2H3,(H,16,17)(H,19,23).
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 330.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1389025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).