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

C20H17FN4O4 — CID 135868933

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESO=C(CCc1nnc(-c2cccc(F)c2)[nH]c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN4O4/c21-14-3-1-2-13(9-14)19-23-20(27)15(24-25-19)5-7-18(26)22-10-12-4-6-16-17(8-12)29-11-28-16/h1-4,6,8-9H,5,7,10-11H2,(H,22,26)(H,23,25,27)
InChIKeyZULACLCPZLLVQJ-UHFFFAOYSA-N
MW396.38 g/mol
LogP1.95
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (PubChem CID 135868933) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
PubChem CID135868933
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESO=C(CCc1nnc(-c2cccc(F)c2)[nH]c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN4O4/c21-14-3-1-2-13(9-14)19-23-20(27)15(24-25-19)5-7-18(26)22-10-12-4-6-16-17(8-12)29-11-28-16/h1-4,6,8-9H,5,7,10-11H2,(H,22,26)(H,23,25,27)
InChIKeyZULACLCPZLLVQJ-UHFFFAOYSA-N
XLogP1.95
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-fluorophenyl)methyl]-3-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propanamide
CID 135872233
N-(cyclopropylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859645
3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide
CID 135868920
3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 135868855
3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135872290
3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135868513
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanamide
CID 8869378
N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
CID 20949065
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135872454
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (CID 135868933) is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is O=C(CCc1nnc(-c2cccc(F)c2)[nH]c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The InChIKey is ZULACLCPZLLVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c21-14-3-1-2-13(9-14)19-23-20(27)15(24-25-19)5-7-18(26)22-10-12-4-6-16-17(8-12)29-11-28-16/h1-4,6,8-9H,5,7,10-11H2,(H,22,26)(H,23,25,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide has a molecular weight of 396.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is sourced from PubChem (CID 135868933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).