3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one

C24H23N5O2 — CID 67376358

IUPAC3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cc[nH]c4c3)cc2)C1
InChIInChI=1S/C24H23N5O2/c30-23(18-2-3-18)28-13-15(14-28)11-22-26-27-24(31)29(22)20-7-5-16(6-8-20)19-4-1-17-9-10-25-21(17)12-19/h1,4-10,12,15,18,25H,2-3,11,13-14H2,(H,27,31)
InChIKeyFXWDCDMHBOYDEG-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.12
Rot. Bonds5

About 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one

3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 67376358) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID67376358
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cc[nH]c4c3)cc2)C1
InChIInChI=1S/C24H23N5O2/c30-23(18-2-3-18)28-13-15(14-28)11-22-26-27-24(31)29(22)20-7-5-16(6-8-20)19-4-1-17-9-10-25-21(17)12-19/h1,4-10,12,15,18,25H,2-3,11,13-14H2,(H,27,31)
InChIKeyFXWDCDMHBOYDEG-UHFFFAOYSA-N
XLogP3.12
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one (CID 67376358) is 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cc[nH]c4c3)cc2)C1.
What is the InChIKey of 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is FXWDCDMHBOYDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c30-23(18-2-3-18)28-13-15(14-28)11-22-26-27-24(31)29(22)20-7-5-16(6-8-20)19-4-1-17-9-10-25-21(17)12-19/h1,4-10,12,15,18,25H,2-3,11,13-14H2,(H,27,31).
What are the key properties of 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one?
3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 413.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67376358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).