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

C15H18N4O3 — CID 131915645

IUPACN-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCC(=O)NCCCc1nc(C)nn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N4O3/c1-10-17-15(4-3-7-16-11(2)20)19(18-10)12-5-6-13-14(8-12)22-9-21-13/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,20)
InChIKeyDBXKOVHVBBLXSS-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.37
Rot. Bonds5

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

N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 131915645) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID131915645
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCC(=O)NCCCc1nc(C)nn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N4O3/c1-10-17-15(4-3-7-16-11(2)20)19(18-10)12-5-6-13-14(8-12)22-9-21-13/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,20)
InChIKeyDBXKOVHVBBLXSS-UHFFFAOYSA-N
XLogP1.37
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 115191234
N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3272886
N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 50969979
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7627988
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78905048
5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 50974094
2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide
CID 91793731
3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 72866989
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 46991773
[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39349138
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide
CID 119429865

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 131915645) is N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)NCCCc1nc(C)nn1-c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is DBXKOVHVBBLXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-10-17-15(4-3-7-16-11(2)20)19(18-10)12-5-6-13-14(8-12)22-9-21-13/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,20).
What are the key properties of N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide?
N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 302.33 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 131915645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).