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

C18H20BrFN4O2 — CID 71146873

IUPAC4-(4-bromo-2-fluorophenyl)-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC1(C(=O)N2CCC(Cc3n[nH]c(=O)n3-c3ccc(Br)cc3F)C2)CC1
InChIInChI=1S/C18H20BrFN4O2/c1-18(5-6-18)16(25)23-7-4-11(10-23)8-15-21-22-17(26)24(15)14-3-2-12(19)9-13(14)20/h2-3,9,11H,4-8,10H2,1H3,(H,22,26)
InChIKeyXRMUZRQJCWLAJS-UHFFFAOYSA-N
MW423.29 g/mol
LogP2.65
Rot. Bonds4

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

4-(4-bromo-2-fluorophenyl)-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 71146873) has the molecular formula C18H20BrFN4O2 and a molecular weight of 423.29 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID71146873
Molecular FormulaC18H20BrFN4O2
Molecular Weight423.29 g/mol
Exact Mass422.08
IUPAC Name4-(4-bromo-2-fluorophenyl)-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC1(C(=O)N2CCC(Cc3n[nH]c(=O)n3-c3ccc(Br)cc3F)C2)CC1
InChIInChI=1S/C18H20BrFN4O2/c1-18(5-6-18)16(25)23-7-4-11(10-23)8-15-21-22-17(26)24(15)14-3-2-12(19)9-13(14)20/h2-3,9,11H,4-8,10H2,1H3,(H,22,26)
InChIKeyXRMUZRQJCWLAJS-UHFFFAOYSA-N
XLogP2.65
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 52.65
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-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 71146873) is 4-(4-bromo-2-fluorophenyl)-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is CC1(C(=O)N2CCC(Cc3n[nH]c(=O)n3-c3ccc(Br)cc3F)C2)CC1.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is XRMUZRQJCWLAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN4O2/c1-18(5-6-18)16(25)23-7-4-11(10-23)8-15-21-22-17(26)24(15)14-3-2-12(19)9-13(14)20/h2-3,9,11H,4-8,10H2,1H3,(H,22,26).
What are the key properties of 4-(4-bromo-2-fluorophenyl)-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(4-bromo-2-fluorophenyl)-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 423.29 g/mol, XLogP of 2.65, 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-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71146873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).