3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

C26H26N4O3 — CID 56940910

IUPAC3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(-c2ccc3occc3c2)ccc1-c1n[nH]c(=O)n1C[C@@H]1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C26H26N4O3/c1-16-12-19(20-5-7-23-21(13-20)9-11-33-23)4-6-22(16)24-27-28-26(32)30(24)15-17-8-10-29(14-17)25(31)18-2-3-18/h4-7,9,11-13,17-18H,2-3,8,10,14-15H2,1H3,(H,28,32)/t17-/m1/s1
InChIKeyVOWVIFLNHGDCCB-QGZVFWFLSA-N
MW442.52 g/mol
LogP4.22
Rot. Bonds5

About 3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 56940910) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID56940910
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(-c2ccc3occc3c2)ccc1-c1n[nH]c(=O)n1C[C@@H]1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C26H26N4O3/c1-16-12-19(20-5-7-23-21(13-20)9-11-33-23)4-6-22(16)24-27-28-26(32)30(24)15-17-8-10-29(14-17)25(31)18-2-3-18/h4-7,9,11-13,17-18H,2-3,8,10,14-15H2,1H3,(H,28,32)/t17-/m1/s1
InChIKeyVOWVIFLNHGDCCB-QGZVFWFLSA-N
XLogP4.22
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56941348
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
3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 66806768
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
CID 66800656
cyclopropyl-[3-[[2-[4-(4-fluorophenyl)-2-methylphenyl]-5-methylimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66804039
N-[4-(1-benzofuran-5-yl)phenyl]-2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 71276775
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579551
[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 75983899
[(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 89183393
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-5-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66580204

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 56940910) is 3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is Cc1cc(-c2ccc3occc3c2)ccc1-c1n[nH]c(=O)n1C[C@@H]1CCN(C(=O)C2CC2)C1.
What is the InChIKey of 3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is VOWVIFLNHGDCCB-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-16-12-19(20-5-7-23-21(13-20)9-11-33-23)4-6-22(16)24-27-28-26(32)30(24)15-17-8-10-29(14-17)25(31)18-2-3-18/h4-7,9,11-13,17-18H,2-3,8,10,14-15H2,1H3,(H,28,32)/t17-/m1/s1.
What are the key properties of 3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 442.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56940910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).