5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one

C12H11BrFN3O — CID 167959519

IUPAC5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one
SMILESC=C(F)Cn1nc(-c2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C12H11BrFN3O/c1-8(14)7-17-12(18)16(2)11(15-17)9-4-3-5-10(13)6-9/h3-6H,1,7H2,2H3
InChIKeyXQSSWDXJXQKMES-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.49
Rot. Bonds3

About 5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one

5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 167959519) has the molecular formula C12H11BrFN3O and a molecular weight of 312.14 g/mol. Its IUPAC name is 5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID167959519
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one
SMILESC=C(F)Cn1nc(-c2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C12H11BrFN3O/c1-8(14)7-17-12(18)16(2)11(15-17)9-4-3-5-10(13)6-9/h3-6H,1,7H2,2H3
InChIKeyXQSSWDXJXQKMES-UHFFFAOYSA-N
XLogP2.49
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one (CID 167959519) is 5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one is C=C(F)Cn1nc(-c2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is XQSSWDXJXQKMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c1-8(14)7-17-12(18)16(2)11(15-17)9-4-3-5-10(13)6-9/h3-6H,1,7H2,2H3.
What are the key properties of 5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one?
5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 312.14 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-2-(2-fluoroprop-2-enyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167959519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).