6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one

C18H17FN4O3 — CID 135652518

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(Nc3ccc(F)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C18H17FN4O3/c1-25-15-8-3-11(10-16(15)26-2)9-14-17(24)21-18(23-22-14)20-13-6-4-12(19)5-7-13/h3-8,10H,9H2,1-2H3,(H2,20,21,23,24)
InChIKeyXRGWAAYTVGEXBA-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.66
Rot. Bonds6

About 6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one

6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135652518) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one
PubChem CID135652518
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(Nc3ccc(F)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C18H17FN4O3/c1-25-15-8-3-11(10-16(15)26-2)9-14-17(24)21-18(23-22-14)20-13-6-4-12(19)5-7-13/h3-8,10H,9H2,1-2H3,(H2,20,21,23,24)
InChIKeyXRGWAAYTVGEXBA-UHFFFAOYSA-N
XLogP2.66
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-((4-chlorophenyl)amino)-6-(4-methoxybenzyl)-1,2,4-triazin-5(4H)-one
CID 135422415
6-(3,4-dimethoxybenzyl)-3-{(2E)-2-[4-(dimethylamino)benzylidene]hydrazinyl}-1,2,4-triazin-5(2H)-one
CID 135400228
N-[1-[(Z)-[(cyanoamino)-(2,5-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11213305
N-[1-[(Z)-[(cyanoamino)-(2,4,6-trifluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11225321
2-((3-(3,4-dimethoxybenzyl)-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)thio)-N-phenylacetamide
CID 16802901
N-[1-[(Z)-[(cyanoamino)-(2-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 44139223
N-[1-[(Z)-[(cyanoamino)-(2,4-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 44139224
N-[1-[(Z)-[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 44139226
N-[1-[(Z)-[(cyanoamino)-(3,4-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 44139227
N-[1-[(Z)-[(cyanoamino)-(3-fluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 44139348
N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 44139352
N-[1-[(Z)-[(cyanoamino)-(2,6-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 44139725

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one (CID 135652518) is 6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(Nc3ccc(F)cc3)[nH]c2=O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is XRGWAAYTVGEXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-25-15-8-3-11(10-16(15)26-2)9-14-17(24)21-18(23-22-14)20-13-6-4-12(19)5-7-13/h3-8,10H,9H2,1-2H3,(H2,20,21,23,24).
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one has a molecular weight of 356.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135652518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).