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

C17H17BrF2N4O2 — CID 67355350

IUPAC4-(4-bromo-2,5-difluorophenyl)-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-c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C17H17BrF2N4O2/c18-11-6-13(20)14(7-12(11)19)24-15(21-22-17(24)26)5-9-3-4-23(8-9)16(25)10-1-2-10/h6-7,9-10H,1-5,8H2,(H,22,26)/t9-/m0/s1
InChIKeyCGRRLCMIDZWIBN-VIFPVBQESA-N
MW427.25 g/mol
LogP2.40
Rot. Bonds4

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

4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 67355350) 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)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID67355350
Molecular FormulaC17H17BrF2N4O2
Molecular Weight427.25 g/mol
Exact Mass426.05
IUPAC Name4-(4-bromo-2,5-difluorophenyl)-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-c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C17H17BrF2N4O2/c18-11-6-13(20)14(7-12(11)19)24-15(21-22-17(24)26)5-9-3-4-23(8-9)16(25)10-1-2-10/h6-7,9-10H,1-5,8H2,(H,22,26)/t9-/m0/s1
InChIKeyCGRRLCMIDZWIBN-VIFPVBQESA-N
XLogP2.40
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-bromo-2-(trifluoromethyl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 67353808
4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67353809
4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67353810
4-(4-bromo-2-fluorophenyl)-5-{[(3S)-1-propanoyl-3-pyrrolidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 67354420
4-(4-bromo-2-fluorophenyl)-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one
CID 67354421
4-(4-bromo-2-fluorophenyl)-5-{[1-(cyclopropylcarbonyl)-3-azetidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 67354682
1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea
CID 67354893
1-(4-Bromo-2,5-difluorophenyl)-3-[[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea
CID 67354902
4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67355353
4-(4-bromo-2,5-difluorophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67355355
4-(4-bromo-2-fluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67375522
(3S)-3-{[4-(4-bromo-2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N,N-dimethyl-1-pyrrolidinecarboxamide
CID 67375611

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 67355350) is 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromo-2,5-difluorophenyl)-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-c2cc(F)c(Br)cc2F)C1.
What is the InChIKey of 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is CGRRLCMIDZWIBN-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17BrF2N4O2/c18-11-6-13(20)14(7-12(11)19)24-15(21-22-17(24)26)5-9-3-4-23(8-9)16(25)10-1-2-10/h6-7,9-10H,1-5,8H2,(H,22,26)/t9-/m0/s1.
What are the key properties of 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 427.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-difluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67355350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).