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

C19H21N5O4S — CID 35755326

IUPAC4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one
SMILESCOc1cccc(Nc2nnc(SCc3ccc(OC)c(OC)c3)n(N)c2=O)c1
InChIInChI=1S/C19H21N5O4S/c1-26-14-6-4-5-13(10-14)21-17-18(25)24(20)19(23-22-17)29-11-12-7-8-15(27-2)16(9-12)28-3/h4-10H,11,20H2,1-3H3,(H,21,22)
InChIKeyADWZDCPXQAIZSG-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.41
Rot. Bonds8

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

4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one (PubChem CID 35755326) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one
PubChem CID35755326
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one
SMILESCOc1cccc(Nc2nnc(SCc3ccc(OC)c(OC)c3)n(N)c2=O)c1
InChIInChI=1S/C19H21N5O4S/c1-26-14-6-4-5-13(10-14)21-17-18(25)24(20)19(23-22-17)29-11-12-7-8-15(27-2)16(9-12)28-3/h4-10H,11,20H2,1-3H3,(H,21,22)
InChIKeyADWZDCPXQAIZSG-UHFFFAOYSA-N
XLogP2.41
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one
CID 35755304
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755863
4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one
CID 35755183
4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one
CID 35755229
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-prop-2-enyl-1,2,4-triazin-5-one
CID 35755912
4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one
CID 35755278
6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
CID 35755093
6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755460
4-amino-6-(2,3-dimethylanilino)-3-[(2-methoxyphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755445
4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one
CID 35755357
6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
CID 35755067

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one (CID 35755326) is 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one is COc1cccc(Nc2nnc(SCc3ccc(OC)c(OC)c3)n(N)c2=O)c1.
What is the InChIKey of 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one?
The InChIKey is ADWZDCPXQAIZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-26-14-6-4-5-13(10-14)21-17-18(25)24(20)19(23-22-17)29-11-12-7-8-15(27-2)16(9-12)28-3/h4-10H,11,20H2,1-3H3,(H,21,22).
What are the key properties of 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one?
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one has a molecular weight of 415.48 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one is sourced from PubChem (CID 35755326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).