6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one

C17H15ClN4O2 — CID 135561041

IUPAC6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cl)cc1Nc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H15ClN4O2/c1-24-15-8-7-12(18)10-13(15)19-17-20-16(23)14(21-22-17)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,19,20,22,23)
InChIKeyVXAKNBPUTKSBHH-UHFFFAOYSA-N
MW342.79 g/mol
LogP3.16
Rot. Bonds5

About 6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one

6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135561041) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one
PubChem CID135561041
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cl)cc1Nc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H15ClN4O2/c1-24-15-8-7-12(18)10-13(15)19-17-20-16(23)14(21-22-17)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,19,20,22,23)
InChIKeyVXAKNBPUTKSBHH-UHFFFAOYSA-N
XLogP3.16
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,5-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561089
3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136778560
6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one
CID 135582178
2-(5-chloro-2-methoxyanilino)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 136779002
3-(3,4-dimethoxyanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561081
3-(2,5-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778675
6-[(4-chlorophenyl)methyl]-3-(2,4,6-trimethylanilino)-4H-1,2,4-triazin-5-one
CID 135618720
N-(5-chloro-2-methoxyphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760301
ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135561070
6-benzyl-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135544495
3-[2-(4-chlorophenyl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136683773
5-chloro-N-(2-chlorophenyl)-2-methoxyaniline
CID 82536966

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one (CID 135561041) is 6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one is COc1ccc(Cl)cc1Nc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is VXAKNBPUTKSBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c1-24-15-8-7-12(18)10-13(15)19-17-20-16(23)14(21-22-17)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,19,20,22,23).
What are the key properties of 6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one?
6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one has a molecular weight of 342.79 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).