2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione

C10H8N4O3S — CID 172636119

IUPAC2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione
SMILESCOc1cc(-c2nn3[nH]c(=S)nc3o2)ccc1O
InChIInChI=1S/C10H8N4O3S/c1-16-7-4-5(2-3-6(7)15)8-12-14-10(17-8)11-9(18)13-14/h2-4,15H,1H3,(H,13,18)
InChIKeyJZLCSEQPOQQYGD-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.76
Rot. Bonds2

About 2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione

2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione (PubChem CID 172636119) has the molecular formula C10H8N4O3S and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione
PubChem CID172636119
Molecular FormulaC10H8N4O3S
Molecular Weight264.27 g/mol
Exact Mass264.03
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione
SMILESCOc1cc(-c2nn3[nH]c(=S)nc3o2)ccc1O
InChIInChI=1S/C10H8N4O3S/c1-16-7-4-5(2-3-6(7)15)8-12-14-10(17-8)11-9(18)13-14/h2-4,15H,1H3,(H,13,18)
InChIKeyJZLCSEQPOQQYGD-UHFFFAOYSA-N
XLogP1.76
TPSA88.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.76
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

Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
Tyrosinase-IN-1
CID 137138791
3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone
CID 6870649
Semicarbazide, 1-(4-hydroxy-3-methoxybenzylidene)-3-thio-
CID 135704545
Hydrazinecarbothioamide, 2-[(3-hydroxy-4-methoxyphenyl)methylene]-
CID 704492
5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 716714
[(E)-[(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-ylidene]amino]thiourea
CID 145955475
4-amino-3-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 177375965
4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 177375968
1-[(E)-1-(3-methoxy-4-oxidanyl-phenyl)ethylideneamino]thiourea
CID 162679623
Vanillin thiosemicarbazone
CID 668121
5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione
CID 141321890

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione (CID 172636119) is 2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione is COc1cc(-c2nn3[nH]c(=S)nc3o2)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione?
The InChIKey is JZLCSEQPOQQYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3S/c1-16-7-4-5(2-3-6(7)15)8-12-14-10(17-8)11-9(18)13-14/h2-4,15H,1H3,(H,13,18).
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione?
2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione has a molecular weight of 264.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione is sourced from PubChem (CID 172636119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).