4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one

C21H30N4O3 — CID 70704471

IUPAC4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(=O)N2CCC(COC)C2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H30N4O3/c1-3-4-10-19-22-25(15-20(26)23-12-11-18(13-23)16-28-2)21(27)24(19)14-17-8-6-5-7-9-17/h5-9,18H,3-4,10-16H2,1-2H3
InChIKeyWVLGKPBXRLKXMQ-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.93
Rot. Bonds9

About 4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one

4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one (PubChem CID 70704471) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
PubChem CID70704471
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(=O)N2CCC(COC)C2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H30N4O3/c1-3-4-10-19-22-25(15-20(26)23-12-11-18(13-23)16-28-2)21(27)24(19)14-17-8-6-5-7-9-17/h5-9,18H,3-4,10-16H2,1-2H3
InChIKeyWVLGKPBXRLKXMQ-UHFFFAOYSA-N
XLogP1.93
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one (CID 70704471) is 4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one is CCCCc1nn(CC(=O)N2CCC(COC)C2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The InChIKey is WVLGKPBXRLKXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-3-4-10-19-22-25(15-20(26)23-12-11-18(13-23)16-28-2)21(27)24(19)14-17-8-6-5-7-9-17/h5-9,18H,3-4,10-16H2,1-2H3.
What are the key properties of 4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one has a molecular weight of 386.50 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-butyl-2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70704471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).