3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one

C13H16N4O2 — CID 102655263

IUPAC3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNc1ccc(Cc2n[nH]c(=O)n2C2CCOC2)cc1
InChIInChI=1S/C13H16N4O2/c14-10-3-1-9(2-4-10)7-12-15-16-13(18)17(12)11-5-6-19-8-11/h1-4,11H,5-8,14H2,(H,16,18)
InChIKeyMGNSDZRFRXOVNE-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.71
Rot. Bonds3

About 3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one

3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 102655263) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID102655263
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESNc1ccc(Cc2n[nH]c(=O)n2C2CCOC2)cc1
InChIInChI=1S/C13H16N4O2/c14-10-3-1-9(2-4-10)7-12-15-16-13(18)17(12)11-5-6-19-8-11/h1-4,11H,5-8,14H2,(H,16,18)
InChIKeyMGNSDZRFRXOVNE-UHFFFAOYSA-N
XLogP0.71
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (CID 102655263) is 3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is Nc1ccc(Cc2n[nH]c(=O)n2C2CCOC2)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is MGNSDZRFRXOVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c14-10-3-1-9(2-4-10)7-12-15-16-13(18)17(12)11-5-6-19-8-11/h1-4,11H,5-8,14H2,(H,16,18).
What are the key properties of 3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 260.30 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).