5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one

C18H20N4O2 — CID 135632393

IUPAC5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one
SMILESCOc1cccc(NCc2nn(CCc3ccccc3)c(=O)[nH]2)c1
InChIInChI=1S/C18H20N4O2/c1-24-16-9-5-8-15(12-16)19-13-17-20-18(23)22(21-17)11-10-14-6-3-2-4-7-14/h2-9,12,19H,10-11,13H2,1H3,(H,20,21,23)
InChIKeyLNLLRWZWJUVMFH-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.43
Rot. Bonds7

About 5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one

5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one (PubChem CID 135632393) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one
PubChem CID135632393
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one
SMILESCOc1cccc(NCc2nn(CCc3ccccc3)c(=O)[nH]2)c1
InChIInChI=1S/C18H20N4O2/c1-24-16-9-5-8-15(12-16)19-13-17-20-18(23)22(21-17)11-10-14-6-3-2-4-7-14/h2-9,12,19H,10-11,13H2,1H3,(H,20,21,23)
InChIKeyLNLLRWZWJUVMFH-UHFFFAOYSA-N
XLogP2.43
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one (CID 135632393) is 5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one is COc1cccc(NCc2nn(CCc3ccccc3)c(=O)[nH]2)c1.
What is the InChIKey of 5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is LNLLRWZWJUVMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-24-16-9-5-8-15(12-16)19-13-17-20-18(23)22(21-17)11-10-14-6-3-2-4-7-14/h2-9,12,19H,10-11,13H2,1H3,(H,20,21,23).
What are the key properties of 5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one?
5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one has a molecular weight of 324.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyanilino)methyl]-2-(2-phenylethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135632393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).