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

C17H18BrFN4O2 — CID 67375886

IUPAC4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1
InChIInChI=1S/C17H18BrFN4O2/c18-12-3-4-14(13(19)8-12)23-15(20-21-17(23)25)7-10-5-6-22(9-10)16(24)11-1-2-11/h3-4,8,10-11H,1-2,5-7,9H2,(H,21,25)/t10-/m0/s1
InChIKeyBQDMHNADWPHWTG-JTQLQIEISA-N
MW409.26 g/mol
LogP2.26
Rot. Bonds4

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

4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 67375886) has the molecular formula C17H18BrFN4O2 and a molecular weight of 409.26 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID67375886
Molecular FormulaC17H18BrFN4O2
Molecular Weight409.26 g/mol
Exact Mass408.06
IUPAC Name4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1
InChIInChI=1S/C17H18BrFN4O2/c18-12-3-4-14(13(19)8-12)23-15(20-21-17(23)25)7-10-5-6-22(9-10)16(24)11-1-2-11/h3-4,8,10-11H,1-2,5-7,9H2,(H,21,25)/t10-/m0/s1
InChIKeyBQDMHNADWPHWTG-JTQLQIEISA-N
XLogP2.26
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
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-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 67375886) is 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)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-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is BQDMHNADWPHWTG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18BrFN4O2/c18-12-3-4-14(13(19)8-12)23-15(20-21-17(23)25)7-10-5-6-22(9-10)16(24)11-1-2-11/h3-4,8,10-11H,1-2,5-7,9H2,(H,21,25)/t10-/m0/s1.
What are the key properties of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(4-bromo-2-fluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 409.26 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-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67375886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).