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

C13H14BrFN4O — CID 67375522

IUPAC4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C[C@@H]2CCNC2)n1-c1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN4O/c14-9-1-2-11(10(15)6-9)19-12(17-18-13(19)20)5-8-3-4-16-7-8/h1-2,6,8,16H,3-5,7H2,(H,18,20)/t8-/m0/s1
InChIKeyNTSCLKZNBOKXCC-QMMMGPOBSA-N
MW341.18 g/mol
LogP1.61
Rot. Bonds3

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

4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 67375522) has the molecular formula C13H14BrFN4O and a molecular weight of 341.18 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID67375522
Molecular FormulaC13H14BrFN4O
Molecular Weight341.18 g/mol
Exact Mass340.03
IUPAC Name4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C[C@@H]2CCNC2)n1-c1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN4O/c14-9-1-2-11(10(15)6-9)19-12(17-18-13(19)20)5-8-3-4-16-7-8/h1-2,6,8,16H,3-5,7H2,(H,18,20)/t8-/m0/s1
InChIKeyNTSCLKZNBOKXCC-QMMMGPOBSA-N
XLogP1.61
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 67375522) is 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C[C@@H]2CCNC2)n1-c1ccc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is NTSCLKZNBOKXCC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14BrFN4O/c14-9-1-2-11(10(15)6-9)19-12(17-18-13(19)20)5-8-3-4-16-7-8/h1-2,6,8,16H,3-5,7H2,(H,18,20)/t8-/m0/s1.
What are the key properties of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 341.18 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67375522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).