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

C21H21FN4O3 — CID 135868445

IUPAC3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
SMILESCCOc1cccc(-c2nnc(CCC(=O)NCc3cccc(F)c3)c(=O)[nH]2)c1
InChIInChI=1S/C21H21FN4O3/c1-2-29-17-8-4-6-15(12-17)20-24-21(28)18(25-26-20)9-10-19(27)23-13-14-5-3-7-16(22)11-14/h3-8,11-12H,2,9-10,13H2,1H3,(H,23,27)(H,24,26,28)
InChIKeyHGXGFGPTIJASOA-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.62
Rot. Bonds8

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

3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide (PubChem CID 135868445) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
PubChem CID135868445
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
SMILESCCOc1cccc(-c2nnc(CCC(=O)NCc3cccc(F)c3)c(=O)[nH]2)c1
InChIInChI=1S/C21H21FN4O3/c1-2-29-17-8-4-6-15(12-17)20-24-21(28)18(25-26-20)9-10-19(27)23-13-14-5-3-7-16(22)11-14/h3-8,11-12H,2,9-10,13H2,1H3,(H,23,27)(H,24,26,28)
InChIKeyHGXGFGPTIJASOA-UHFFFAOYSA-N
XLogP2.62
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
CID 135868877
N-[(3-fluorophenyl)methyl]-3-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propanamide
CID 135872233
N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135872279
3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135868513
N-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868532
3-[5-oxo-3-(3-propoxyphenyl)-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 135868496
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135871927
3-[5-oxo-3-(3-propoxyphenyl)-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868485
3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135872439
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868933
N-(cyclopropylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859645
N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859320

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide (CID 135868445) is 3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide is CCOc1cccc(-c2nnc(CCC(=O)NCc3cccc(F)c3)c(=O)[nH]2)c1.
What is the InChIKey of 3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide?
The InChIKey is HGXGFGPTIJASOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-2-29-17-8-4-6-15(12-17)20-24-21(28)18(25-26-20)9-10-19(27)23-13-14-5-3-7-16(22)11-14/h3-8,11-12H,2,9-10,13H2,1H3,(H,23,27)(H,24,26,28).
What are the key properties of 3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide?
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide has a molecular weight of 396.42 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 135868445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).