3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide

C20H20N4O3 — CID 131924863

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
SMILESCc1c(NC(=O)CCc2ccc3c(c2)OCO3)cccc1-c1nncn1C
InChIInChI=1S/C20H20N4O3/c1-13-15(20-23-21-11-24(20)2)4-3-5-16(13)22-19(25)9-7-14-6-8-17-18(10-14)27-12-26-17/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,22,25)
InChIKeyBKPUNIMTGFOOKJ-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.09
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide (PubChem CID 131924863) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
PubChem CID131924863
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
SMILESCc1c(NC(=O)CCc2ccc3c(c2)OCO3)cccc1-c1nncn1C
InChIInChI=1S/C20H20N4O3/c1-13-15(20-23-21-11-24(20)2)4-3-5-16(13)22-19(25)9-7-14-6-8-17-18(10-14)27-12-26-17/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,22,25)
InChIKeyBKPUNIMTGFOOKJ-UHFFFAOYSA-N
XLogP3.09
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide (CID 131924863) is 3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide is Cc1c(NC(=O)CCc2ccc3c(c2)OCO3)cccc1-c1nncn1C.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide?
The InChIKey is BKPUNIMTGFOOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13-15(20-23-21-11-24(20)2)4-3-5-16(13)22-19(25)9-7-14-6-8-17-18(10-14)27-12-26-17/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,22,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide has a molecular weight of 364.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide is sourced from PubChem (CID 131924863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).