(5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

C18H20N6O — CID 163310817

IUPAC(5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](Cc2nc(-c3ccccc3)nn2CCc2cnc[nH]2)N1
InChIInChI=1S/C18H20N6O/c25-17-7-6-14(21-17)10-16-22-18(13-4-2-1-3-5-13)23-24(16)9-8-15-11-19-12-20-15/h1-5,11-12,14H,6-10H2,(H,19,20)(H,21,25)/t14-/m1/s1
InChIKeySLIOLOJMPINEJR-CQSZACIVSA-N
MW336.40 g/mol
LogP1.73
Rot. Bonds6

About (5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

(5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (PubChem CID 163310817) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
PubChem CID163310817
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name(5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](Cc2nc(-c3ccccc3)nn2CCc2cnc[nH]2)N1
InChIInChI=1S/C18H20N6O/c25-17-7-6-14(21-17)10-16-22-18(13-4-2-1-3-5-13)23-24(16)9-8-15-11-19-12-20-15/h1-5,11-12,14H,6-10H2,(H,19,20)(H,21,25)/t14-/m1/s1
InChIKeySLIOLOJMPINEJR-CQSZACIVSA-N
XLogP1.73
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (CID 163310817) is (5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is O=C1CC[C@H](Cc2nc(-c3ccccc3)nn2CCc2cnc[nH]2)N1.
What is the InChIKey of (5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is SLIOLOJMPINEJR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N6O/c25-17-7-6-14(21-17)10-16-22-18(13-4-2-1-3-5-13)23-24(16)9-8-15-11-19-12-20-15/h1-5,11-12,14H,6-10H2,(H,19,20)(H,21,25)/t14-/m1/s1.
What are the key properties of (5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
(5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 336.40 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 163310817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).