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

C17H17N5OS — CID 35755229

IUPAC4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one
SMILESCc1cccc(Nc2nnc(SCc3ccccc3)n(N)c2=O)c1
InChIInChI=1S/C17H17N5OS/c1-12-6-5-9-14(10-12)19-15-16(23)22(18)17(21-20-15)24-11-13-7-3-2-4-8-13/h2-10H,11,18H2,1H3,(H,19,20)
InChIKeyYSFALBOGLMKTMT-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.70
Rot. Bonds5

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

4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one (PubChem CID 35755229) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one
PubChem CID35755229
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one
SMILESCc1cccc(Nc2nnc(SCc3ccccc3)n(N)c2=O)c1
InChIInChI=1S/C17H17N5OS/c1-12-6-5-9-14(10-12)19-15-16(23)22(18)17(21-20-15)24-11-13-7-3-2-4-8-13/h2-10H,11,18H2,1H3,(H,19,20)
InChIKeyYSFALBOGLMKTMT-UHFFFAOYSA-N
XLogP2.70
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755460
4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one
CID 35755278
4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one
CID 35755183
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one
CID 35755326
3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7387856
3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one
CID 35754432
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one
CID 35755304
3-hydrazinyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 17344814
4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
CID 35755268
3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178735
4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755243
3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 91679075

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one (CID 35755229) is 4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one is Cc1cccc(Nc2nnc(SCc3ccccc3)n(N)c2=O)c1.
What is the InChIKey of 4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one?
The InChIKey is YSFALBOGLMKTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-12-6-5-9-14(10-12)19-15-16(23)22(18)17(21-20-15)24-11-13-7-3-2-4-8-13/h2-10H,11,18H2,1H3,(H,19,20).
What are the key properties of 4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one?
4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one has a molecular weight of 339.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one is sourced from PubChem (CID 35755229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).