3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide

C18H22N4O4 — CID 135872290

IUPAC3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCc1nnc(-c2ccc3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C18H22N4O4/c1-11(2)7-8-19-16(23)6-4-13-18(24)20-17(22-21-13)12-3-5-14-15(9-12)26-10-25-14/h3,5,9,11H,4,6-8,10H2,1-2H3,(H,19,23)(H,20,22,24)
InChIKeyYIIYAKGXUSHGCQ-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.66
Rot. Bonds7

About 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide

3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide (PubChem CID 135872290) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
PubChem CID135872290
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCc1nnc(-c2ccc3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C18H22N4O4/c1-11(2)7-8-19-16(23)6-4-13-18(24)20-17(22-21-13)12-3-5-14-15(9-12)26-10-25-14/h3,5,9,11H,4,6-8,10H2,1-2H3,(H,19,23)(H,20,22,24)
InChIKeyYIIYAKGXUSHGCQ-UHFFFAOYSA-N
XLogP1.66
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 135868855
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135871927
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868933
N-(2-methoxyethyl)-3-[3-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859296
3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide
CID 135868920
3-[3-[4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 135871831
3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 135868728
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556623
3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 135868709
N-[(2R)-butan-2-yl]-3-[3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 136836997
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 135868572
3-[3-(4-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 135868263

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide (CID 135872290) is 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)CCc1nnc(-c2ccc3c(c2)OCO3)[nH]c1=O.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide?
The InChIKey is YIIYAKGXUSHGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-11(2)7-8-19-16(23)6-4-13-18(24)20-17(22-21-13)12-3-5-14-15(9-12)26-10-25-14/h3,5,9,11H,4,6-8,10H2,1-2H3,(H,19,23)(H,20,22,24).
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide?
3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide has a molecular weight of 358.40 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 135872290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).