3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one

C21H22N4O2 — CID 95128709

IUPAC3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one
SMILESCCc1cccc(-n2c([C@H]3CC(=O)N(Cc4ccccc4)C3)n[nH]c2=O)c1
InChIInChI=1S/C21H22N4O2/c1-2-15-9-6-10-18(11-15)25-20(22-23-21(25)27)17-12-19(26)24(14-17)13-16-7-4-3-5-8-16/h3-11,17H,2,12-14H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyVHAVZAWVSUMLFU-KRWDZBQOSA-N
MW362.43 g/mol
LogP2.64
Rot. Bonds5

About 3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one

3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 95128709) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID95128709
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one
SMILESCCc1cccc(-n2c([C@H]3CC(=O)N(Cc4ccccc4)C3)n[nH]c2=O)c1
InChIInChI=1S/C21H22N4O2/c1-2-15-9-6-10-18(11-15)25-20(22-23-21(25)27)17-12-19(26)24(14-17)13-16-7-4-3-5-8-16/h3-11,17H,2,12-14H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyVHAVZAWVSUMLFU-KRWDZBQOSA-N
XLogP2.64
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one (CID 95128709) is 3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one is CCc1cccc(-n2c([C@H]3CC(=O)N(Cc4ccccc4)C3)n[nH]c2=O)c1.
What is the InChIKey of 3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VHAVZAWVSUMLFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-15-9-6-10-18(11-15)25-20(22-23-21(25)27)17-12-19(26)24(14-17)13-16-7-4-3-5-8-16/h3-11,17H,2,12-14H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of 3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one?
3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 362.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95128709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).