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

C8H7N3O2S — CID 136885689

IUPAC5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOc1ccc(-c2nc(=S)[nH][nH]2)cc1O
InChIInChI=1S/C8H7N3O2S/c12-5-2-1-4(3-6(5)13)7-9-8(14)11-10-7/h1-3,12-13H,(H2,9,10,11,14)
InChIKeyUJDPLOKLNRLGIF-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.55
Rot. Bonds1

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

5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 136885689) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID136885689
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOc1ccc(-c2nc(=S)[nH][nH]2)cc1O
InChIInChI=1S/C8H7N3O2S/c12-5-2-1-4(3-6(5)13)7-9-8(14)11-10-7/h1-3,12-13H,(H2,9,10,11,14)
InChIKeyUJDPLOKLNRLGIF-UHFFFAOYSA-N
XLogP1.55
TPSA84.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,2-Dihydro-5-(4-hydroxyphenyl)-3H-1,2,4-triazole-3-thione
CID 689100
5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 820006
Amidox
CID 135413522
2-(5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
CID 693307
N,3,4-Trihydroxybenzimidamide
CID 124068
3,4-Dihydroxybenzamidine hydrochloride
CID 3027162
5-(2-Fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 136751658
4-(Diaminomethylidene)-2-hydroxycyclohexa-2,5-dien-1-one
CID 3027163
3-(5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
CID 11858267
6-(3,4-dihydroxyphenyl)-4-hydrazinyl-1H-1,3,5-triazin-2-one
CID 135609593
3,4-Dihydroxybenzamidoxime, AldrichCPR
CID 135841409
4-(7-Mercapto-5-methyl-s-triazolo[1,5-a]pyrimidin-2-yl)pyrocatechol
CID 136115443

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 136885689) is 5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is Oc1ccc(-c2nc(=S)[nH][nH]2)cc1O.
What is the InChIKey of 5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is UJDPLOKLNRLGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c12-5-2-1-4(3-6(5)13)7-9-8(14)11-10-7/h1-3,12-13H,(H2,9,10,11,14).
What are the key properties of 5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 209.23 g/mol, XLogP of 1.55, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 136885689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).