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

C26H26N4O3 — CID 56941348

IUPAC5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(-c2ccc(-c3ccc4occc4c3)cc2)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c1=O
InChIInChI=1S/C26H26N4O3/c1-28-26(32)30(16-17-10-12-29(15-17)25(31)20-6-7-20)24(27-28)19-4-2-18(3-5-19)21-8-9-23-22(14-21)11-13-33-23/h2-5,8-9,11,13-14,17,20H,6-7,10,12,15-16H2,1H3/t17-/m1/s1
InChIKeyFHGOMRKSNQXYEO-QGZVFWFLSA-N
MW442.52 g/mol
LogP3.92
Rot. Bonds5

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

5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 56941348) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID56941348
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(-c2ccc(-c3ccc4occc4c3)cc2)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c1=O
InChIInChI=1S/C26H26N4O3/c1-28-26(32)30(16-17-10-12-29(15-17)25(31)20-6-7-20)24(27-28)19-4-2-18(3-5-19)21-8-9-23-22(14-21)11-13-33-23/h2-5,8-9,11,13-14,17,20H,6-7,10,12,15-16H2,1H3/t17-/m1/s1
InChIKeyFHGOMRKSNQXYEO-QGZVFWFLSA-N
XLogP3.92
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 86689386
[(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 89183393
[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 75983899
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579551
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
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-5-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66580204
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N-methylbenzimidazole-4-carboxamide
CID 77148301
N-[4-(1-benzofuran-5-yl)phenyl]-2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 71276775
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one
CID 131999283
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
[(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 149052050

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 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) is 5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(-c2ccc(-c3ccc4occc4c3)cc2)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c1=O.
What is the InChIKey of 5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is FHGOMRKSNQXYEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-28-26(32)30(16-17-10-12-29(15-17)25(31)20-6-7-20)24(27-28)19-4-2-18(3-5-19)21-8-9-23-22(14-21)11-13-33-23/h2-5,8-9,11,13-14,17,20H,6-7,10,12,15-16H2,1H3/t17-/m1/s1.
What are the key properties of 5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 442.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56941348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).