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

C17H22N4O2 — CID 154569900

IUPAC1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one
SMILESCCOCCn1nc(C)nc1-c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C17H22N4O2/c1-3-23-11-10-21-17(18-13(2)19-21)14-6-4-7-15(12-14)20-9-5-8-16(20)22/h4,6-7,12H,3,5,8-11H2,1-2H3
InChIKeyJABMNDNQCMOWTN-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.42
Rot. Bonds6

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

1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one (PubChem CID 154569900) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one
PubChem CID154569900
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one
SMILESCCOCCn1nc(C)nc1-c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C17H22N4O2/c1-3-23-11-10-21-17(18-13(2)19-21)14-6-4-7-15(12-14)20-9-5-8-16(20)22/h4,6-7,12H,3,5,8-11H2,1-2H3
InChIKeyJABMNDNQCMOWTN-UHFFFAOYSA-N
XLogP2.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[(1R,2R)-2-hydroxycyclohexyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one
CID 146039999
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CID 146046898
1-[3-[3-(4-methoxyphenoxy)propoxy]phenyl]pyrrolidin-2-one
CID 39992148
1-[3-(methoxymethyl)phenyl]pyrrolidin-2-one
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ethyl 3-[3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 54417365
2-[1-(6-methyl-2-pyridinyl)-5-[3-(2-oxopyrrolidin-1-yl)phenyl]-1,2,4-triazol-3-yl]acetamide
CID 146039736
ethane;1-(3-ethylphenyl)piperidin-2-one
CID 171523765
1-[3-[3-(2-oxopyrrolidin-1-yl)phenoxy]phenyl]pyrrolidin-2-one
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1-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633
5-[3-(2-oxopyrrolidin-1-yl)phenyl]furan-2-carbaldehyde
CID 169332676
diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate
CID 71396384
3-[3-(2-ethoxyethyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid
CID 80725798

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one (CID 154569900) is 1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one is CCOCCn1nc(C)nc1-c1cccc(N2CCCC2=O)c1.
What is the InChIKey of 1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one?
The InChIKey is JABMNDNQCMOWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-23-11-10-21-17(18-13(2)19-21)14-6-4-7-15(12-14)20-9-5-8-16(20)22/h4,6-7,12H,3,5,8-11H2,1-2H3.
What are the key properties of 1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one?
1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one has a molecular weight of 314.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 154569900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).