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

C15H22N4O2 — CID 135658258

IUPAC5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(NCc2nn(CCC(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C15H22N4O2/c1-11(2)8-9-19-15(20)17-14(18-19)10-16-12-4-6-13(21-3)7-5-12/h4-7,11,16H,8-10H2,1-3H3,(H,17,18,20)
InChIKeyFKVQEPLHNHJOAK-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.24
Rot. Bonds7

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

5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one (PubChem CID 135658258) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one
PubChem CID135658258
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(NCc2nn(CCC(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C15H22N4O2/c1-11(2)8-9-19-15(20)17-14(18-19)10-16-12-4-6-13(21-3)7-5-12/h4-7,11,16H,8-10H2,1-3H3,(H,17,18,20)
InChIKeyFKVQEPLHNHJOAK-UHFFFAOYSA-N
XLogP2.24
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one (CID 135658258) is 5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one is COc1ccc(NCc2nn(CCC(C)C)c(=O)[nH]2)cc1.
What is the InChIKey of 5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one?
The InChIKey is FKVQEPLHNHJOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-11(2)8-9-19-15(20)17-14(18-19)10-16-12-4-6-13(21-3)7-5-12/h4-7,11,16H,8-10H2,1-3H3,(H,17,18,20).
What are the key properties of 5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one?
5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one has a molecular weight of 290.37 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyanilino)methyl]-2-(3-methylbutyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135658258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).