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

C18H19N5OS — CID 97280151

IUPAC1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
SMILESCc1nc(-c2nc([C@@H](C)N3CCCC3=O)n(-c3ccccc3)n2)cs1
InChIInChI=1S/C18H19N5OS/c1-12(22-10-6-9-16(22)24)18-20-17(15-11-25-13(2)19-15)21-23(18)14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyMXEJACDVBOYTOE-GFCCVEGCSA-N
MW353.45 g/mol
LogP3.38
Rot. Bonds4

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

1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one (PubChem CID 97280151) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
PubChem CID97280151
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
SMILESCc1nc(-c2nc([C@@H](C)N3CCCC3=O)n(-c3ccccc3)n2)cs1
InChIInChI=1S/C18H19N5OS/c1-12(22-10-6-9-16(22)24)18-20-17(15-11-25-13(2)19-15)21-23(18)14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyMXEJACDVBOYTOE-GFCCVEGCSA-N
XLogP3.38
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one (CID 97280151) is 1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one is Cc1nc(-c2nc([C@@H](C)N3CCCC3=O)n(-c3ccccc3)n2)cs1.
What is the InChIKey of 1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one?
The InChIKey is MXEJACDVBOYTOE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-12(22-10-6-9-16(22)24)18-20-17(15-11-25-13(2)19-15)21-23(18)14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one?
1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one has a molecular weight of 353.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 97280151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).