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

C13H12BrF2N3O — CID 139972588

IUPAC5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(-c2cccc(Br)c2)nn(CCC=C(F)F)c1=O
InChIInChI=1S/C13H12BrF2N3O/c1-18-12(9-4-2-5-10(14)8-9)17-19(13(18)20)7-3-6-11(15)16/h2,4-6,8H,3,7H2,1H3
InChIKeyXCWXXKPANNFUHV-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.18
Rot. Bonds4

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

5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 139972588) has the molecular formula C13H12BrF2N3O and a molecular weight of 344.16 g/mol. Its IUPAC name is 5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID139972588
Molecular FormulaC13H12BrF2N3O
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(-c2cccc(Br)c2)nn(CCC=C(F)F)c1=O
InChIInChI=1S/C13H12BrF2N3O/c1-18-12(9-4-2-5-10(14)8-9)17-19(13(18)20)7-3-6-11(15)16/h2,4-6,8H,3,7H2,1H3
InChIKeyXCWXXKPANNFUHV-UHFFFAOYSA-N
XLogP3.18
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

3-(3-bromophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 4252358
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-ethyl-2-methyl-5-(3-(trifluoromethyl)phenyl)-
CID 3075982
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2-ethyl-4-methyl-5-phenyl-
CID 3087745
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-(4-fluorophenyl)-
CID 3087748
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-(2-fluorophenyl)-
CID 3088273
2-[(2-Bromo-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 84594392
2-(3-bromobenzyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
CID 49663076
4-[(5-Bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
CID 12056519
4-(5-bromo-2-methylbenzyl)-5-difluoromethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 12994006
2-[(4-Bromo-2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55155726
3-[(Z)-[amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea
CID 59295899
3-[[Amino-(3-bromo-4-fluorophenyl)methylidene]amino]-1,1-dimethylurea
CID 72249050

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one (CID 139972588) is 5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one is Cn1c(-c2cccc(Br)c2)nn(CCC=C(F)F)c1=O.
What is the InChIKey of 5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is XCWXXKPANNFUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3O/c1-18-12(9-4-2-5-10(14)8-9)17-19(13(18)20)7-3-6-11(15)16/h2,4-6,8H,3,7H2,1H3.
What are the key properties of 5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one?
5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 344.16 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 139972588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).