3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol

C8H7N3O2 — CID 152598495

IUPAC3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol
SMILESOc1cccc(-c2ncn[nH]2)c1O
InChIInChI=1S/C8H7N3O2/c12-6-3-1-2-5(7(6)13)8-9-4-10-11-8/h1-4,12-13H,(H,9,10,11)
InChIKeyYWZZUOZPFODWJK-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.88
Rot. Bonds1

About 3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol

3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol (PubChem CID 152598495) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol
PubChem CID152598495
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol
SMILESOc1cccc(-c2ncn[nH]2)c1O
InChIInChI=1S/C8H7N3O2/c12-6-3-1-2-5(7(6)13)8-9-4-10-11-8/h1-4,12-13H,(H,9,10,11)
InChIKeyYWZZUOZPFODWJK-UHFFFAOYSA-N
XLogP0.88
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-phenylphenyl)-1H-1,2,4-triazole
CID 141114745
5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole
CID 170626613
3-methanimidoyl-2-(1H-1,2,4-triazol-5-yl)phenol
CID 175430177
4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol
CID 137048656
3-[2-(2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol
CID 59253869
5-(2-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole
CID 168513267
2-[2-(1H-1,2,4-triazol-5-yl)phenyl]isoindole-1,3-dione
CID 168517326
3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol
CID 158079904
5-[2-[(4-methylphenyl)methoxy]phenyl]-1H-1,2,4-triazole
CID 75388829
5-(3-fluorophenyl)-1H-1,2,4-triazole
CID 53264352
4-(2,3-dihydroxyphenyl)benzene-1,2,3-triol
CID 87697352
3-[2-(2-hydroxyphenyl)phenyl]benzene-1,2-diol
CID 71046395

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol (CID 152598495) is 3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol is Oc1cccc(-c2ncn[nH]2)c1O.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol?
The InChIKey is YWZZUOZPFODWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c12-6-3-1-2-5(7(6)13)8-9-4-10-11-8/h1-4,12-13H,(H,9,10,11).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol?
3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol has a molecular weight of 177.16 g/mol, XLogP of 0.88, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)benzene-1,2-diol is sourced from PubChem (CID 152598495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).