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

C22H23FN4O5 — CID 135872279

IUPACN-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
SMILESCOc1cc(-c2nnc(CCC(=O)NCc3cccc(F)c3)c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C22H23FN4O5/c1-30-17-10-14(11-18(31-2)20(17)32-3)21-25-22(29)16(26-27-21)7-8-19(28)24-12-13-5-4-6-15(23)9-13/h4-6,9-11H,7-8,12H2,1-3H3,(H,24,28)(H,25,27,29)
InChIKeyQUMGRFBCJBBXBH-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.25
Rot. Bonds9

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

N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide (PubChem CID 135872279) has the molecular formula C22H23FN4O5 and a molecular weight of 442.45 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
PubChem CID135872279
Molecular FormulaC22H23FN4O5
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC NameN-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
SMILESCOc1cc(-c2nnc(CCC(=O)NCc3cccc(F)c3)c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C22H23FN4O5/c1-30-17-10-14(11-18(31-2)20(17)32-3)21-25-22(29)16(26-27-21)7-8-19(28)24-12-13-5-4-6-15(23)9-13/h4-6,9-11H,7-8,12H2,1-3H3,(H,24,28)(H,25,27,29)
InChIKeyQUMGRFBCJBBXBH-UHFFFAOYSA-N
XLogP2.25
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
CID 135868445
3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135872100
N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859320
3-[3-(4-butoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872121
3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872140
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-benzyl-3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872131
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135859459
N-(cyclopropylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859645

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide (CID 135872279) is N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide is COc1cc(-c2nnc(CCC(=O)NCc3cccc(F)c3)c(=O)[nH]2)cc(OC)c1OC.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
The InChIKey is QUMGRFBCJBBXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5/c1-30-17-10-14(11-18(31-2)20(17)32-3)21-25-22(29)16(26-27-21)7-8-19(28)24-12-13-5-4-6-15(23)9-13/h4-6,9-11H,7-8,12H2,1-3H3,(H,24,28)(H,25,27,29).
What are the key properties of N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide?
N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide has a molecular weight of 442.45 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide is sourced from PubChem (CID 135872279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).