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

C16H18BrFN4O2 — CID 71146874

IUPAC4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCC(=O)[C@]1(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)CCNC1
InChIInChI=1S/C16H18BrFN4O2/c1-2-13(23)16(5-6-19-9-16)8-14-20-21-15(24)22(14)12-4-3-10(17)7-11(12)18/h3-4,7,19H,2,5-6,8-9H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyCQXSPIIVZVPBMD-INIZCTEOSA-N
MW397.25 g/mol
LogP1.96
Rot. Bonds5

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

4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 71146874) 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)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID71146874
Molecular FormulaC16H18BrFN4O2
Molecular Weight397.25 g/mol
Exact Mass396.06
IUPAC Name4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCC(=O)[C@]1(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)CCNC1
InChIInChI=1S/C16H18BrFN4O2/c1-2-13(23)16(5-6-19-9-16)8-14-20-21-15(24)22(14)12-4-3-10(17)7-11(12)18/h3-4,7,19H,2,5-6,8-9H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyCQXSPIIVZVPBMD-INIZCTEOSA-N
XLogP1.96
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 71146874) is 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is CCC(=O)[C@]1(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)CCNC1.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is CQXSPIIVZVPBMD-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18BrFN4O2/c1-2-13(23)16(5-6-19-9-16)8-14-20-21-15(24)22(14)12-4-3-10(17)7-11(12)18/h3-4,7,19H,2,5-6,8-9H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 397.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71146874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).