4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one

C18H18BrN3O — CID 1480914

IUPAC4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1cc(C)c(Cn2ncn(-c3ccc(Br)cc3)c2=O)c(C)c1
InChIInChI=1S/C18H18BrN3O/c1-12-8-13(2)17(14(3)9-12)10-22-18(23)21(11-20-22)16-6-4-15(19)5-7-16/h4-9,11H,10H2,1-3H3
InChIKeyURVWXIIMLNMLPL-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.77
Rot. Bonds3

About 4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one

4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 1480914) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one
PubChem CID1480914
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1cc(C)c(Cn2ncn(-c3ccc(Br)cc3)c2=O)c(C)c1
InChIInChI=1S/C18H18BrN3O/c1-12-8-13(2)17(14(3)9-12)10-22-18(23)21(11-20-22)16-6-4-15(19)5-7-16/h4-9,11H,10H2,1-3H3
InChIKeyURVWXIIMLNMLPL-UHFFFAOYSA-N
XLogP3.77
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one (CID 1480914) is 4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one is Cc1cc(C)c(Cn2ncn(-c3ccc(Br)cc3)c2=O)c(C)c1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is URVWXIIMLNMLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O/c1-12-8-13(2)17(14(3)9-12)10-22-18(23)21(11-20-22)16-6-4-15(19)5-7-16/h4-9,11H,10H2,1-3H3.
What are the key properties of 4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one?
4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 372.27 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 1480914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).