1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one

C17H20Cl2N4O — CID 72883681

IUPAC1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
SMILESCCn1nc(Cc2c(Cl)cccc2Cl)nc1CCN1CCCC1=O
InChIInChI=1S/C17H20Cl2N4O/c1-2-23-16(8-10-22-9-4-7-17(22)24)20-15(21-23)11-12-13(18)5-3-6-14(12)19/h3,5-6H,2,4,7-11H2,1H3
InChIKeyXGTKNODNXBVKBN-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.36
Rot. Bonds6

About 1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one

1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one (PubChem CID 72883681) has the molecular formula C17H20Cl2N4O and a molecular weight of 367.28 g/mol. Its IUPAC name is 1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
PubChem CID72883681
Molecular FormulaC17H20Cl2N4O
Molecular Weight367.28 g/mol
Exact Mass366.10
IUPAC Name1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
SMILESCCn1nc(Cc2c(Cl)cccc2Cl)nc1CCN1CCCC1=O
InChIInChI=1S/C17H20Cl2N4O/c1-2-23-16(8-10-22-9-4-7-17(22)24)20-15(21-23)11-12-13(18)5-3-6-14(12)19/h3,5-6H,2,4,7-11H2,1H3
InChIKeyXGTKNODNXBVKBN-UHFFFAOYSA-N
XLogP3.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one (CID 72883681) is 1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one is CCn1nc(Cc2c(Cl)cccc2Cl)nc1CCN1CCCC1=O.
What is the InChIKey of 1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one?
The InChIKey is XGTKNODNXBVKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O/c1-2-23-16(8-10-22-9-4-7-17(22)24)20-15(21-23)11-12-13(18)5-3-6-14(12)19/h3,5-6H,2,4,7-11H2,1H3.
What are the key properties of 1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one?
1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one has a molecular weight of 367.28 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 72883681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).