5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one

C18H13BrCl2N4O — CID 11374390

IUPAC5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one
SMILESCC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nncn21
InChIInChI=1S/C18H13BrCl2N4O/c1-18(9-11-2-4-12(19)5-3-11)16(26)25(17-23-22-10-24(17)18)15-7-13(20)6-14(21)8-15/h2-8,10H,9H2,1H3
InChIKeyYPXGDBHQKAJSNY-UHFFFAOYSA-N
MW452.14 g/mol
LogP4.98
Rot. Bonds3

About 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one

5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one (PubChem CID 11374390) has the molecular formula C18H13BrCl2N4O and a molecular weight of 452.14 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one
PubChem CID11374390
Molecular FormulaC18H13BrCl2N4O
Molecular Weight452.14 g/mol
Exact Mass449.96
IUPAC Name5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one
SMILESCC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nncn21
InChIInChI=1S/C18H13BrCl2N4O/c1-18(9-11-2-4-12(19)5-3-11)16(26)25(17-23-22-10-24(17)18)15-7-13(20)6-14(21)8-15/h2-8,10H,9H2,1H3
InChIKeyYPXGDBHQKAJSNY-UHFFFAOYSA-N
XLogP4.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.14
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one?
The IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one (CID 11374390) is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one is CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nncn21.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one?
The InChIKey is YPXGDBHQKAJSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N4O/c1-18(9-11-2-4-12(19)5-3-11)16(26)25(17-23-22-10-24(17)18)15-7-13(20)6-14(21)8-15/h2-8,10H,9H2,1H3.
What are the key properties of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one?
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one has a molecular weight of 452.14 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one is sourced from PubChem (CID 11374390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).