4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one

C20H20N4O2 — CID 72907240

IUPAC4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESCc1ccc(-n2nc(COc3ccccc3)nc2C2CNC(=O)C2)cc1
InChIInChI=1S/C20H20N4O2/c1-14-7-9-16(10-8-14)24-20(15-11-19(25)21-12-15)22-18(23-24)13-26-17-5-3-2-4-6-17/h2-10,15H,11-13H2,1H3,(H,21,25)
InChIKeyKLSFTPMSUDMAQU-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.76
Rot. Bonds5

About 4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one

4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one (PubChem CID 72907240) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
PubChem CID72907240
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESCc1ccc(-n2nc(COc3ccccc3)nc2C2CNC(=O)C2)cc1
InChIInChI=1S/C20H20N4O2/c1-14-7-9-16(10-8-14)24-20(15-11-19(25)21-12-15)22-18(23-24)13-26-17-5-3-2-4-6-17/h2-10,15H,11-13H2,1H3,(H,21,25)
InChIKeyKLSFTPMSUDMAQU-UHFFFAOYSA-N
XLogP2.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The IUPAC name of 4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one (CID 72907240) is 4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one is Cc1ccc(-n2nc(COc3ccccc3)nc2C2CNC(=O)C2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The InChIKey is KLSFTPMSUDMAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-7-9-16(10-8-14)24-20(15-11-19(25)21-12-15)22-18(23-24)13-26-17-5-3-2-4-6-17/h2-10,15H,11-13H2,1H3,(H,21,25).
What are the key properties of 4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one has a molecular weight of 348.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 72907240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).