4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

C25H26N4O3 — CID 71087539

IUPAC4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)C(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1
InChIInChI=1S/C25H26N4O3/c1-16(2)24(30)28-11-9-17(15-28)13-23-26-27-25(31)29(23)21-6-3-18(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16-17H,9,11,13,15H2,1-2H3,(H,27,31)
InChIKeyYWRWKPWDMIWJDU-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.02
Rot. Bonds5

About 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 71087539) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID71087539
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)C(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1
InChIInChI=1S/C25H26N4O3/c1-16(2)24(30)28-11-9-17(15-28)13-23-26-27-25(31)29(23)21-6-3-18(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16-17H,9,11,13,15H2,1-2H3,(H,27,31)
InChIKeyYWRWKPWDMIWJDU-UHFFFAOYSA-N
XLogP4.02
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376285
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376849
4-[4-(1-benzofuran-5-yl)-2-hydroxyphenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444216
4-[4-(1-benzofuran-5-yl)-5-chloro-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444220
4-[4-(1-benzofuran-5-yl)-2-fluorocyclopenta-1,3-dien-1-yl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 154990817
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77275254
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444213
4-[4-(1-benzofuran-5-yl)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 154653108
4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444100
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 67376832
5-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-1,3-dihydroindol-2-one
CID 77444065
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444095

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 71087539) is 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is CC(C)C(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1.
What is the InChIKey of 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YWRWKPWDMIWJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16(2)24(30)28-11-9-17(15-28)13-23-26-27-25(31)29(23)21-6-3-18(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16-17H,9,11,13,15H2,1-2H3,(H,27,31).
What are the key properties of 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 430.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71087539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).