4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one

C12H12BrF2N3O — CID 12994006

IUPAC4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCc1ccc(Br)cc1Cn1c(C(F)F)nn(C)c1=O
InChIInChI=1S/C12H12BrF2N3O/c1-7-3-4-9(13)5-8(7)6-18-11(10(14)15)16-17(2)12(18)19/h3-5,10H,6H2,1-2H3
InChIKeyMWNCMEKEFPIOHO-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.64
Rot. Bonds3

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

4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 12994006) has the molecular formula C12H12BrF2N3O and a molecular weight of 332.15 g/mol. Its IUPAC name is 4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID12994006
Molecular FormulaC12H12BrF2N3O
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Name4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCc1ccc(Br)cc1Cn1c(C(F)F)nn(C)c1=O
InChIInChI=1S/C12H12BrF2N3O/c1-7-3-4-9(13)5-8(7)6-18-11(10(14)15)16-17(2)12(18)19/h3-5,10H,6H2,1-2H3
InChIKeyMWNCMEKEFPIOHO-UHFFFAOYSA-N
XLogP2.64
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one (CID 12994006) is 4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one is Cc1ccc(Br)cc1Cn1c(C(F)F)nn(C)c1=O.
What is the InChIKey of 4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is MWNCMEKEFPIOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3O/c1-7-3-4-9(13)5-8(7)6-18-11(10(14)15)16-17(2)12(18)19/h3-5,10H,6H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 332.15 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methylphenyl)methyl]-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 12994006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).