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

C22H20N6OS2 — CID 31650066

IUPAC1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1nnc(SCc2csc(-c3ccccc3)n2)n1-c1ccccn1
InChIInChI=1S/C22H20N6OS2/c29-20-10-6-12-27(20)13-19-25-26-22(28(19)18-9-4-5-11-23-18)31-15-17-14-30-21(24-17)16-7-2-1-3-8-16/h1-5,7-9,11,14H,6,10,12-13,15H2
InChIKeyXLKXXRYXPFROQP-UHFFFAOYSA-N
MW448.58 g/mol
LogP4.20
Rot. Bonds7

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

1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (PubChem CID 31650066) has the molecular formula C22H20N6OS2 and a molecular weight of 448.58 g/mol. Its IUPAC name is 1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
PubChem CID31650066
Molecular FormulaC22H20N6OS2
Molecular Weight448.58 g/mol
Exact Mass448.11
IUPAC Name1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1nnc(SCc2csc(-c3ccccc3)n2)n1-c1ccccn1
InChIInChI=1S/C22H20N6OS2/c29-20-10-6-12-27(20)13-19-25-26-22(28(19)18-9-4-5-11-23-18)31-15-17-14-30-21(24-17)16-7-2-1-3-8-16/h1-5,7-9,11,14H,6,10,12-13,15H2
InChIKeyXLKXXRYXPFROQP-UHFFFAOYSA-N
XLogP4.20
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (CID 31650066) is 1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1nnc(SCc2csc(-c3ccccc3)n2)n1-c1ccccn1.
What is the InChIKey of 1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is XLKXXRYXPFROQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS2/c29-20-10-6-12-27(20)13-19-25-26-22(28(19)18-9-4-5-11-23-18)31-15-17-14-30-21(24-17)16-7-2-1-3-8-16/h1-5,7-9,11,14H,6,10,12-13,15H2.
What are the key properties of 1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 448.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 31650066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).