2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one

C16H11BrF3N3O — CID 126697775

IUPAC2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(Br)c(F)c2)c(=O)n1Cc1cc(F)ccc1F
InChIInChI=1S/C16H11BrF3N3O/c1-9-21-23(12-3-4-13(17)15(20)7-12)16(24)22(9)8-10-6-11(18)2-5-14(10)19/h2-7H,8H2,1H3
InChIKeyOZXNPJGDNXFJTM-UHFFFAOYSA-N
MW398.18 g/mol
LogP3.57
Rot. Bonds3

About 2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one

2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 126697775) has the molecular formula C16H11BrF3N3O and a molecular weight of 398.18 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID126697775
Molecular FormulaC16H11BrF3N3O
Molecular Weight398.18 g/mol
Exact Mass397.00
IUPAC Name2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(Br)c(F)c2)c(=O)n1Cc1cc(F)ccc1F
InChIInChI=1S/C16H11BrF3N3O/c1-9-21-23(12-3-4-13(17)15(20)7-12)16(24)22(9)8-10-6-11(18)2-5-14(10)19/h2-7H,8H2,1H3
InChIKeyOZXNPJGDNXFJTM-UHFFFAOYSA-N
XLogP3.57
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.18
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one (CID 126697775) is 2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2ccc(Br)c(F)c2)c(=O)n1Cc1cc(F)ccc1F.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is OZXNPJGDNXFJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3O/c1-9-21-23(12-3-4-13(17)15(20)7-12)16(24)22(9)8-10-6-11(18)2-5-14(10)19/h2-7H,8H2,1H3.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 398.18 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-4-[(2,5-difluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126697775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).