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

C18H18BrF3N4O2 — CID 67353810

IUPAC4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C18H18BrF3N4O2/c19-12-3-4-14(13(8-12)18(20,21)22)26-15(23-24-17(26)28)7-10-5-6-25(9-10)16(27)11-1-2-11/h3-4,8,10-11H,1-2,5-7,9H2,(H,24,28)
InChIKeyKPCNYPDBFWUYSQ-UHFFFAOYSA-N
MW459.27 g/mol
LogP3.14
Rot. Bonds4

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

4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 67353810) has the molecular formula C18H18BrF3N4O2 and a molecular weight of 459.27 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID67353810
Molecular FormulaC18H18BrF3N4O2
Molecular Weight459.27 g/mol
Exact Mass458.06
IUPAC Name4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C18H18BrF3N4O2/c19-12-3-4-14(13(8-12)18(20,21)22)26-15(23-24-17(26)28)7-10-5-6-25(9-10)16(27)11-1-2-11/h3-4,8,10-11H,1-2,5-7,9H2,(H,24,28)
InChIKeyKPCNYPDBFWUYSQ-UHFFFAOYSA-N
XLogP3.14
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 53.14
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-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 67353810) is 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is KPCNYPDBFWUYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N4O2/c19-12-3-4-14(13(8-12)18(20,21)22)26-15(23-24-17(26)28)7-10-5-6-25(9-10)16(27)11-1-2-11/h3-4,8,10-11H,1-2,5-7,9H2,(H,24,28).
What are the key properties of 4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[4-bromo-2-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 459.27 g/mol, XLogP of 3.14, 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-(trifluoromethyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67353810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).