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

C17H17BrF2N4O2 — CID 67355353

IUPAC4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)[C@]1(Cc2n[nH]c(=O)n2-c2cc(F)c(Br)cc2F)CCNC1
InChIInChI=1S/C17H17BrF2N4O2/c18-10-5-12(20)13(6-11(10)19)24-14(22-23-16(24)26)7-17(3-4-21-8-17)15(25)9-1-2-9/h5-6,9,21H,1-4,7-8H2,(H,23,26)/t17-/m0/s1
InChIKeyFBJVSOZBOFFKJX-KRWDZBQOSA-N
MW427.25 g/mol
LogP2.10
Rot. Bonds5

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

4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 67355353) has the molecular formula C17H17BrF2N4O2 and a molecular weight of 427.25 g/mol. Its IUPAC name is 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID67355353
Molecular FormulaC17H17BrF2N4O2
Molecular Weight427.25 g/mol
Exact Mass426.05
IUPAC Name4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)[C@]1(Cc2n[nH]c(=O)n2-c2cc(F)c(Br)cc2F)CCNC1
InChIInChI=1S/C17H17BrF2N4O2/c18-10-5-12(20)13(6-11(10)19)24-14(22-23-16(24)26)7-17(3-4-21-8-17)15(25)9-1-2-9/h5-6,9,21H,1-4,7-8H2,(H,23,26)/t17-/m0/s1
InChIKeyFBJVSOZBOFFKJX-KRWDZBQOSA-N
XLogP2.10
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 67355353) is 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)[C@]1(Cc2n[nH]c(=O)n2-c2cc(F)c(Br)cc2F)CCNC1.
What is the InChIKey of 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is FBJVSOZBOFFKJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17BrF2N4O2/c18-10-5-12(20)13(6-11(10)19)24-14(22-23-16(24)26)7-17(3-4-21-8-17)15(25)9-1-2-9/h5-6,9,21H,1-4,7-8H2,(H,23,26)/t17-/m0/s1.
What are the key properties of 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 427.25 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67355353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).