4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

C16H18BrFN4O2 — CID 67354420

IUPAC4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCC(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1
InChIInChI=1S/C16H18BrFN4O2/c1-2-15(23)21-6-5-10(9-21)7-14-19-20-16(24)22(14)13-4-3-11(17)8-12(13)18/h3-4,8,10H,2,5-7,9H2,1H3,(H,20,24)/t10-/m0/s1
InChIKeyKMGNHVIRCGBEGT-JTQLQIEISA-N
MW397.25 g/mol
LogP2.26
Rot. Bonds4

About 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 67354420) has the molecular formula C16H18BrFN4O2 and a molecular weight of 397.25 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID67354420
Molecular FormulaC16H18BrFN4O2
Molecular Weight397.25 g/mol
Exact Mass396.06
IUPAC Name4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCC(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1
InChIInChI=1S/C16H18BrFN4O2/c1-2-15(23)21-6-5-10(9-21)7-14-19-20-16(24)22(14)13-4-3-11(17)8-12(13)18/h3-4,8,10H,2,5-7,9H2,1H3,(H,20,24)/t10-/m0/s1
InChIKeyKMGNHVIRCGBEGT-JTQLQIEISA-N
XLogP2.26
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 67354420) is 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is CCC(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is KMGNHVIRCGBEGT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18BrFN4O2/c1-2-15(23)21-6-5-10(9-21)7-14-19-20-16(24)22(14)13-4-3-11(17)8-12(13)18/h3-4,8,10H,2,5-7,9H2,1H3,(H,20,24)/t10-/m0/s1.
What are the key properties of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 397.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67354420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).