4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one

C21H25N5O3S — CID 35755304

IUPAC4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(CSc2nnc(Nc3c(C)cc(C)cc3C)c(=O)n2N)cc1OC
InChIInChI=1S/C21H25N5O3S/c1-12-8-13(2)18(14(3)9-12)23-19-20(27)26(22)21(25-24-19)30-11-15-6-7-16(28-4)17(10-15)29-5/h6-10H,11,22H2,1-5H3,(H,23,24)
InChIKeyAPLJBQBAKCZKSK-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.33
Rot. Bonds7

About 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one

4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one (PubChem CID 35755304) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one
PubChem CID35755304
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(CSc2nnc(Nc3c(C)cc(C)cc3C)c(=O)n2N)cc1OC
InChIInChI=1S/C21H25N5O3S/c1-12-8-13(2)18(14(3)9-12)23-19-20(27)26(22)21(25-24-19)30-11-15-6-7-16(28-4)17(10-15)29-5/h6-10H,11,22H2,1-5H3,(H,23,24)
InChIKeyAPLJBQBAKCZKSK-UHFFFAOYSA-N
XLogP3.33
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one
CID 35755326
4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one
CID 35755278
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one
CID 35755856
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755863
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755912
4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one
CID 35755229
4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one
CID 35755183
4-amino-6-(2,3-dimethylanilino)-3-[(2-methoxyphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755445
6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755460
4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one
CID 35755357
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2633551
3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one
CID 53366669

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one (CID 35755304) is 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one is COc1ccc(CSc2nnc(Nc3c(C)cc(C)cc3C)c(=O)n2N)cc1OC.
What is the InChIKey of 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one?
The InChIKey is APLJBQBAKCZKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-12-8-13(2)18(14(3)9-12)23-19-20(27)26(22)21(25-24-19)30-11-15-6-7-16(28-4)17(10-15)29-5/h6-10H,11,22H2,1-5H3,(H,23,24).
What are the key properties of 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one?
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one has a molecular weight of 427.53 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one is sourced from PubChem (CID 35755304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).