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

C18H20BrFN4O2 — CID 71146872

IUPAC4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC1(C(=O)[C@]2(Cc3n[nH]c(=O)n3-c3ccc(Br)cc3F)CCNC2)CC1
InChIInChI=1S/C18H20BrFN4O2/c1-17(4-5-17)15(25)18(6-7-21-10-18)9-14-22-23-16(26)24(14)13-3-2-11(19)8-12(13)20/h2-3,8,21H,4-7,9-10H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyINKIGIONSRYTLW-SFHVURJKSA-N
MW423.29 g/mol
LogP2.35
Rot. Bonds5

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

4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 71146872) has the molecular formula C18H20BrFN4O2 and a molecular weight of 423.29 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID71146872
Molecular FormulaC18H20BrFN4O2
Molecular Weight423.29 g/mol
Exact Mass422.08
IUPAC Name4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC1(C(=O)[C@]2(Cc3n[nH]c(=O)n3-c3ccc(Br)cc3F)CCNC2)CC1
InChIInChI=1S/C18H20BrFN4O2/c1-17(4-5-17)15(25)18(6-7-21-10-18)9-14-22-23-16(26)24(14)13-3-2-11(19)8-12(13)20/h2-3,8,21H,4-7,9-10H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyINKIGIONSRYTLW-SFHVURJKSA-N
XLogP2.35
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 52.35
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-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 71146872) is 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(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-[[(3S)-3-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is CC1(C(=O)[C@]2(Cc3n[nH]c(=O)n3-c3ccc(Br)cc3F)CCNC2)CC1.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is INKIGIONSRYTLW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20BrFN4O2/c1-17(4-5-17)15(25)18(6-7-21-10-18)9-14-22-23-16(26)24(14)13-3-2-11(19)8-12(13)20/h2-3,8,21H,4-7,9-10H2,1H3,(H,23,26)/t18-/m0/s1.
What are the key properties of 4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(4-bromo-2-fluorophenyl)-3-[[(3S)-3-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 423.29 g/mol, XLogP of 2.35, 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-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71146872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).