4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

C18H23BrN4O2 — CID 67355709

IUPAC4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)C(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C18H23BrN4O2/c1-18(2,3)16(24)22-9-8-12(11-22)10-15-20-21-17(25)23(15)14-6-4-13(19)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,21,25)
InChIKeyYIMQGTKQSWVIMG-UHFFFAOYSA-N
MW407.31 g/mol
LogP2.76
Rot. Bonds3

About 4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 67355709) has the molecular formula C18H23BrN4O2 and a molecular weight of 407.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID67355709
Molecular FormulaC18H23BrN4O2
Molecular Weight407.31 g/mol
Exact Mass406.10
IUPAC Name4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)C(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2)C1
InChIInChI=1S/C18H23BrN4O2/c1-18(2,3)16(24)22-9-8-12(11-22)10-15-20-21-17(25)23(15)14-6-4-13(19)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,21,25)
InChIKeyYIMQGTKQSWVIMG-UHFFFAOYSA-N
XLogP2.76
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444100
(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
CID 71087548
(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
CID 67375611
4-[4-(1,3-benzothiazol-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376996
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 67376832
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444213
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444095
5-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-1,3-dihydroindol-2-one
CID 77444065
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77275254
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 71087539
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376285
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376849

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 67355709) is 4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is CC(C)(C)C(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2)C1.
What is the InChIKey of 4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YIMQGTKQSWVIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O2/c1-18(2,3)16(24)22-9-8-12(11-22)10-15-20-21-17(25)23(15)14-6-4-13(19)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,21,25).
What are the key properties of 4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 407.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67355709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).