3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide

C21H26N4O2 — CID 71909335

IUPAC3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide
SMILESCCC(NC(=O)CCc1ccc(C)o1)C(c1ccc(C)cc1)n1cncn1
InChIInChI=1S/C21H26N4O2/c1-4-19(24-20(26)12-11-18-10-7-16(3)27-18)21(25-14-22-13-23-25)17-8-5-15(2)6-9-17/h5-10,13-14,19,21H,4,11-12H2,1-3H3,(H,24,26)
InChIKeyYSPHSJSKBKBZQI-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.60
Rot. Bonds8

About 3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide

3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide (PubChem CID 71909335) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide
PubChem CID71909335
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide
SMILESCCC(NC(=O)CCc1ccc(C)o1)C(c1ccc(C)cc1)n1cncn1
InChIInChI=1S/C21H26N4O2/c1-4-19(24-20(26)12-11-18-10-7-16(3)27-18)21(25-14-22-13-23-25)17-8-5-15(2)6-9-17/h5-10,13-14,19,21H,4,11-12H2,1-3H3,(H,24,26)
InChIKeyYSPHSJSKBKBZQI-UHFFFAOYSA-N
XLogP3.60
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide?
The IUPAC name of 3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide (CID 71909335) is 3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide?
The canonical SMILES for 3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide is CCC(NC(=O)CCc1ccc(C)o1)C(c1ccc(C)cc1)n1cncn1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide?
The InChIKey is YSPHSJSKBKBZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-4-19(24-20(26)12-11-18-10-7-16(3)27-18)21(25-14-22-13-23-25)17-8-5-15(2)6-9-17/h5-10,13-14,19,21H,4,11-12H2,1-3H3,(H,24,26).
What are the key properties of 3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide?
3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide has a molecular weight of 366.47 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide is sourced from PubChem (CID 71909335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).