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

C16H16BrFN4O2 — CID 67354682

IUPAC4-(4-bromo-2-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1
InChIInChI=1S/C16H16BrFN4O2/c17-11-3-4-13(12(18)6-11)22-14(19-20-16(22)24)5-9-7-21(8-9)15(23)10-1-2-10/h3-4,6,9-10H,1-2,5,7-8H2,(H,20,24)
InChIKeyPMPJFUJRXSQNTC-UHFFFAOYSA-N
MW395.23 g/mol
LogP1.87
Rot. Bonds4

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

4-(4-bromo-2-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 67354682) has the molecular formula C16H16BrFN4O2 and a molecular weight of 395.23 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID67354682
Molecular FormulaC16H16BrFN4O2
Molecular Weight395.23 g/mol
Exact Mass394.04
IUPAC Name4-(4-bromo-2-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1
InChIInChI=1S/C16H16BrFN4O2/c17-11-3-4-13(12(18)6-11)22-14(19-20-16(22)24)5-9-7-21(8-9)15(23)10-1-2-10/h3-4,6,9-10H,1-2,5,7-8H2,(H,20,24)
InChIKeyPMPJFUJRXSQNTC-UHFFFAOYSA-N
XLogP1.87
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 51.87
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-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 67354682) is 4-(4-bromo-2-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CC(Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is PMPJFUJRXSQNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN4O2/c17-11-3-4-13(12(18)6-11)22-14(19-20-16(22)24)5-9-7-21(8-9)15(23)10-1-2-10/h3-4,6,9-10H,1-2,5,7-8H2,(H,20,24).
What are the key properties of 4-(4-bromo-2-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(4-bromo-2-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 395.23 g/mol, XLogP of 1.87, 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-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67354682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).