4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one

C24H31N5O3 — CID 59175752

IUPAC4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(CNCC3CCCO3)cc2)cnn1CCNCCOc1ccccc1
InChIInChI=1S/C24H31N5O3/c30-24-28(21-10-8-20(9-11-21)17-26-18-23-7-4-15-31-23)19-27-29(24)14-12-25-13-16-32-22-5-2-1-3-6-22/h1-3,5-6,8-11,19,23,25-26H,4,7,12-18H2
InChIKeyRYIXFLSGJWMABC-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.97
Rot. Bonds12

About 4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one

4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one (PubChem CID 59175752) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one
PubChem CID59175752
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(CNCC3CCCO3)cc2)cnn1CCNCCOc1ccccc1
InChIInChI=1S/C24H31N5O3/c30-24-28(21-10-8-20(9-11-21)17-26-18-23-7-4-15-31-23)19-27-29(24)14-12-25-13-16-32-22-5-2-1-3-6-22/h1-3,5-6,8-11,19,23,25-26H,4,7,12-18H2
InChIKeyRYIXFLSGJWMABC-UHFFFAOYSA-N
XLogP1.97
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one (CID 59175752) is 4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one is O=c1n(-c2ccc(CNCC3CCCO3)cc2)cnn1CCNCCOc1ccccc1.
What is the InChIKey of 4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one?
The InChIKey is RYIXFLSGJWMABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c30-24-28(21-10-8-20(9-11-21)17-26-18-23-7-4-15-31-23)19-27-29(24)14-12-25-13-16-32-22-5-2-1-3-6-22/h1-3,5-6,8-11,19,23,25-26H,4,7,12-18H2.
What are the key properties of 4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one?
4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one has a molecular weight of 437.54 g/mol, XLogP of 1.97, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2-[2-(2-phenoxyethylamino)ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 59175752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).