4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one

C17H17N5O2S — CID 35755183

IUPAC4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(Nc2nnc(SCc3ccccc3)n(N)c2=O)cc1
InChIInChI=1S/C17H17N5O2S/c1-24-14-9-7-13(8-10-14)19-15-16(23)22(18)17(21-20-15)25-11-12-5-3-2-4-6-12/h2-10H,11,18H2,1H3,(H,19,20)
InChIKeyCMYUWQGLEUBHLY-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.40
Rot. Bonds6

About 4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one

4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one (PubChem CID 35755183) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one
PubChem CID35755183
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(Nc2nnc(SCc3ccccc3)n(N)c2=O)cc1
InChIInChI=1S/C17H17N5O2S/c1-24-14-9-7-13(8-10-14)19-15-16(23)22(18)17(21-20-15)25-11-12-5-3-2-4-6-12/h2-10H,11,18H2,1H3,(H,19,20)
InChIKeyCMYUWQGLEUBHLY-UHFFFAOYSA-N
XLogP2.40
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one
CID 35755229
4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one
CID 35755278
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one
CID 35755326
3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one
CID 35754432
6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755460
4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
CID 35755268
6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
CID 35755093
6-(2-chloroanilino)-4-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755725
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxyaniline
CID 865441
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one
CID 35755304
6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
CID 35755067
4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one
CID 35755357

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one (CID 35755183) is 4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one is COc1ccc(Nc2nnc(SCc3ccccc3)n(N)c2=O)cc1.
What is the InChIKey of 4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one?
The InChIKey is CMYUWQGLEUBHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-24-14-9-7-13(8-10-14)19-15-16(23)22(18)17(21-20-15)25-11-12-5-3-2-4-6-12/h2-10H,11,18H2,1H3,(H,19,20).
What are the key properties of 4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one?
4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one has a molecular weight of 355.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one is sourced from PubChem (CID 35755183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).