3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

C17H17N5O2S — CID 135613283

IUPAC3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C17H17N5O2S/c1-2-24-14-9-7-12(8-10-14)16-19-20-17(25)22(16)21-18-11-13-5-3-4-6-15(13)23/h3-11,21,23H,2H2,1H3,(H,20,25)/b18-11+
InChIKeyAISZPONEGSTYOY-WOJGMQOQSA-N
MW355.42 g/mol
LogP3.29
Rot. Bonds6

About 3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (PubChem CID 135613283) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
PubChem CID135613283
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C17H17N5O2S/c1-2-24-14-9-7-12(8-10-14)16-19-20-17(25)22(16)21-18-11-13-5-3-4-6-15(13)23/h3-11,21,23H,2H2,1H3,(H,20,25)/b18-11+
InChIKeyAISZPONEGSTYOY-WOJGMQOQSA-N
XLogP3.29
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.29
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3723066
3-(4-ethoxyphenyl)-4-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 3836175
3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 136736946
4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5005315
3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 3739954
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878978
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051
4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 165351003
3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630379
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 951169

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (CID 135613283) is 3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is CCOc1ccc(-c2n[nH]c(=S)n2N/N=C/c2ccccc2O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AISZPONEGSTYOY-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-2-24-14-9-7-12(8-10-14)16-19-20-17(25)22(16)21-18-11-13-5-3-4-6-15(13)23/h3-11,21,23H,2H2,1H3,(H,20,25)/b18-11+.
What are the key properties of 3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 355.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135613283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).