3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H15N3O4S — CID 950321

IUPAC3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3ccc(O)cc3O)n[nH]c2=S)c1
InChIInChI=1S/C16H15N3O4S/c1-22-10-4-6-14(23-2)12(8-10)19-15(17-18-16(19)24)11-5-3-9(20)7-13(11)21/h3-8,20-21H,1-2H3,(H,18,24)
InChIKeyJCXIMXAVQHEUIN-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.03
Rot. Bonds4

About 3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione

3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 950321) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID950321
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3ccc(O)cc3O)n[nH]c2=S)c1
InChIInChI=1S/C16H15N3O4S/c1-22-10-4-6-14(23-2)12(8-10)19-15(17-18-16(19)24)11-5-3-9(20)7-13(11)21/h3-8,20-21H,1-2H3,(H,18,24)
InChIKeyJCXIMXAVQHEUIN-UHFFFAOYSA-N
XLogP3.03
TPSA92.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.03
H-Bond Donors ≤ 53
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 3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 950321) is 3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(OC)c(-n2c(-c3ccc(O)cc3O)n[nH]c2=S)c1.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JCXIMXAVQHEUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-22-10-4-6-14(23-2)12(8-10)19-15(17-18-16(19)24)11-5-3-9(20)7-13(11)21/h3-8,20-21H,1-2H3,(H,18,24).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 345.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 950321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).