3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one

C8H8N4O2 — CID 136872403

IUPAC3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESNc1cc(-c2n[nH]c(=O)[nH]2)ccc1O
InChIInChI=1S/C8H8N4O2/c9-5-3-4(1-2-6(5)13)7-10-8(14)12-11-7/h1-3,13H,9H2,(H2,10,11,12,14)
InChIKeyFBFXHMLEKAGEHV-UHFFFAOYSA-N
MW192.18 g/mol
LogP0.05
Rot. Bonds1

About 3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136872403) has the molecular formula C8H8N4O2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136872403
Molecular FormulaC8H8N4O2
Molecular Weight192.18 g/mol
Exact Mass192.06
IUPAC Name3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESNc1cc(-c2n[nH]c(=O)[nH]2)ccc1O
InChIInChI=1S/C8H8N4O2/c9-5-3-4(1-2-6(5)13)7-10-8(14)12-11-7/h1-3,13H,9H2,(H2,10,11,12,14)
InChIKeyFBFXHMLEKAGEHV-UHFFFAOYSA-N
XLogP0.05
TPSA107.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136872403) is 3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one is Nc1cc(-c2n[nH]c(=O)[nH]2)ccc1O.
What is the InChIKey of 3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is FBFXHMLEKAGEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2/c9-5-3-4(1-2-6(5)13)7-10-8(14)12-11-7/h1-3,13H,9H2,(H2,10,11,12,14).
What are the key properties of 3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 192.18 g/mol, XLogP of 0.05, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136872403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).