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

C8H8N4O — CID 135491857

IUPAC3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESNc1cccc(-c2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C8H8N4O/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,9H2,(H2,10,11,12,13)
InChIKeyDMZMJLYKSZJTIV-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.35
Rot. Bonds1

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

3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135491857) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135491857
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESNc1cccc(-c2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C8H8N4O/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,9H2,(H2,10,11,12,13)
InChIKeyDMZMJLYKSZJTIV-UHFFFAOYSA-N
XLogP0.35
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135491857) is 3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one is Nc1cccc(-c2n[nH]c(=O)[nH]2)c1.
What is the InChIKey of 3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is DMZMJLYKSZJTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,9H2,(H2,10,11,12,13).
What are the key properties of 3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 176.18 g/mol, XLogP of 0.35, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135491857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).