(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide

C16H19BrFN5O2 — CID 67375611

IUPAC(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1
InChIInChI=1S/C16H19BrFN5O2/c1-21(2)16(25)22-6-5-10(9-22)7-14-19-20-15(24)23(14)13-4-3-11(17)8-12(13)18/h3-4,8,10H,5-7,9H2,1-2H3,(H,20,24)/t10-/m0/s1
InChIKeyLLBJDKNHZAEQAL-JTQLQIEISA-N
MW412.26 g/mol
LogP2.01
Rot. Bonds3

About (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide

(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 67375611) has the molecular formula C16H19BrFN5O2 and a molecular weight of 412.26 g/mol. Its IUPAC name is (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
PubChem CID67375611
Molecular FormulaC16H19BrFN5O2
Molecular Weight412.26 g/mol
Exact Mass411.07
IUPAC Name(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1
InChIInChI=1S/C16H19BrFN5O2/c1-21(2)16(25)22-6-5-10(9-22)7-14-19-20-15(24)23(14)13-4-3-11(17)8-12(13)18/h3-4,8,10H,5-7,9H2,1-2H3,(H,20,24)/t10-/m0/s1
InChIKeyLLBJDKNHZAEQAL-JTQLQIEISA-N
XLogP2.01
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
CID 71087781
4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67355709
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one
CID 67355645
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444078
4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one
CID 90280764
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77275241
4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one
CID 90280681
4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 123563689
tert-butyl (3S)-3-[[4-(2-fluoro-4-quinolin-7-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 67354906
4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 123180989
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
CID 77444090

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide (CID 67375611) is (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide is CN(C)C(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1.
What is the InChIKey of (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The InChIKey is LLBJDKNHZAEQAL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19BrFN5O2/c1-21(2)16(25)22-6-5-10(9-22)7-14-19-20-15(24)23(14)13-4-3-11(17)8-12(13)18/h3-4,8,10H,5-7,9H2,1-2H3,(H,20,24)/t10-/m0/s1.
What are the key properties of (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 412.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 67375611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).