3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one

C17H22N4O2 — CID 167760857

IUPAC3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one
SMILESCCCOc1cccc(-c2cn(CCC3CCNC3=O)nn2)c1
InChIInChI=1S/C17H22N4O2/c1-2-10-23-15-5-3-4-14(11-15)16-12-21(20-19-16)9-7-13-6-8-18-17(13)22/h3-5,11-13H,2,6-10H2,1H3,(H,18,22)
InChIKeyYXEPLAJFZPEMTC-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.26
Rot. Bonds7

About 3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one

3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 167760857) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one
PubChem CID167760857
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one
SMILESCCCOc1cccc(-c2cn(CCC3CCNC3=O)nn2)c1
InChIInChI=1S/C17H22N4O2/c1-2-10-23-15-5-3-4-14(11-15)16-12-21(20-19-16)9-7-13-6-8-18-17(13)22/h3-5,11-13H,2,6-10H2,1H3,(H,18,22)
InChIKeyYXEPLAJFZPEMTC-UHFFFAOYSA-N
XLogP2.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one (CID 167760857) is 3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one is CCCOc1cccc(-c2cn(CCC3CCNC3=O)nn2)c1.
What is the InChIKey of 3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is YXEPLAJFZPEMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-10-23-15-5-3-4-14(11-15)16-12-21(20-19-16)9-7-13-6-8-18-17(13)22/h3-5,11-13H,2,6-10H2,1H3,(H,18,22).
What are the key properties of 3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one?
3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 314.39 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-propoxyphenyl)triazol-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 167760857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).