5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine

C20H20N6O — CID 67607972

IUPAC5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3ccccc3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H20N6O/c1-14-12-26(13-21-14)17-10-9-15(11-18(17)27-3)19-23-20(25(2)24-19)22-16-7-5-4-6-8-16/h4-13H,1-3H3,(H,22,23,24)
InChIKeyVPWUPQUFUZDXSX-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.73
Rot. Bonds5

About 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine

5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine (PubChem CID 67607972) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine
PubChem CID67607972
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3ccccc3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H20N6O/c1-14-12-26(13-21-14)17-10-9-15(11-18(17)27-3)19-23-20(25(2)24-19)22-16-7-5-4-6-8-16/h4-13H,1-3H3,(H,22,23,24)
InChIKeyVPWUPQUFUZDXSX-UHFFFAOYSA-N
XLogP3.73
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine (CID 67607972) is 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine is COc1cc(-c2nc(Nc3ccccc3)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine?
The InChIKey is VPWUPQUFUZDXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-14-12-26(13-21-14)17-10-9-15(11-18(17)27-3)19-23-20(25(2)24-19)22-16-7-5-4-6-8-16/h4-13H,1-3H3,(H,22,23,24).
What are the key properties of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine?
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine has a molecular weight of 360.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 67607972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).