2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide

C19H22N4O3 — CID 70725205

IUPAC2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
SMILESCc1ccc(CCNC(=O)Cn2nc(C)n(Cc3ccccc3)c2=O)o1
InChIInChI=1S/C19H22N4O3/c1-14-8-9-17(26-14)10-11-20-18(24)13-23-19(25)22(15(2)21-23)12-16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,20,24)
InChIKeyNPKFXOKCNPFJNG-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.66
Rot. Bonds7

About 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide

2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide (PubChem CID 70725205) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
PubChem CID70725205
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
SMILESCc1ccc(CCNC(=O)Cn2nc(C)n(Cc3ccccc3)c2=O)o1
InChIInChI=1S/C19H22N4O3/c1-14-8-9-17(26-14)10-11-20-18(24)13-23-19(25)22(15(2)21-23)12-16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,20,24)
InChIKeyNPKFXOKCNPFJNG-UHFFFAOYSA-N
XLogP1.66
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide?
The IUPAC name of 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide (CID 70725205) is 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide is Cc1ccc(CCNC(=O)Cn2nc(C)n(Cc3ccccc3)c2=O)o1.
What is the InChIKey of 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide?
The InChIKey is NPKFXOKCNPFJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-14-8-9-17(26-14)10-11-20-18(24)13-23-19(25)22(15(2)21-23)12-16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,20,24).
What are the key properties of 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide?
2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide has a molecular weight of 354.41 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide is sourced from PubChem (CID 70725205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).