4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one

C17H15Cl2N5OS — CID 35755243

IUPAC4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1ccc(Cl)cc1Nc1nnc(SCc2ccccc2Cl)n(N)c1=O
InChIInChI=1S/C17H15Cl2N5OS/c1-10-6-7-12(18)8-14(10)21-15-16(25)24(20)17(23-22-15)26-9-11-4-2-3-5-13(11)19/h2-8H,9,20H2,1H3,(H,21,22)
InChIKeyWTDPTBIHFMVBQJ-UHFFFAOYSA-N
MW408.31 g/mol
LogP4.00
Rot. Bonds5

About 4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one

4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one (PubChem CID 35755243) has the molecular formula C17H15Cl2N5OS and a molecular weight of 408.31 g/mol. Its IUPAC name is 4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
PubChem CID35755243
Molecular FormulaC17H15Cl2N5OS
Molecular Weight408.31 g/mol
Exact Mass407.04
IUPAC Name4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1ccc(Cl)cc1Nc1nnc(SCc2ccccc2Cl)n(N)c1=O
InChIInChI=1S/C17H15Cl2N5OS/c1-10-6-7-12(18)8-14(10)21-15-16(25)24(20)17(23-22-15)26-9-11-4-2-3-5-13(11)19/h2-8H,9,20H2,1H3,(H,21,22)
InChIKeyWTDPTBIHFMVBQJ-UHFFFAOYSA-N
XLogP4.00
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one with MolForge

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Related Compounds

4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one
CID 35755357
4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
CID 35755268
3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 7672143
4-amino-6-(2,3-dimethylanilino)-3-[(2-methoxyphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755445
3-amino-7-chloro-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490303
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 7846484
3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 2473006
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2603871
4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one
CID 35755229
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 7846492
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one
CID 35755981

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one (CID 35755243) is 4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one is Cc1ccc(Cl)cc1Nc1nnc(SCc2ccccc2Cl)n(N)c1=O.
What is the InChIKey of 4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The InChIKey is WTDPTBIHFMVBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5OS/c1-10-6-7-12(18)8-14(10)21-15-16(25)24(20)17(23-22-15)26-9-11-4-2-3-5-13(11)19/h2-8H,9,20H2,1H3,(H,21,22).
What are the key properties of 4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one has a molecular weight of 408.31 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 35755243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).