4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide

C18H16BrN5O2S — CID 35755487

IUPAC4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide
SMILESCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(C(N)=O)cc2)c1=O
InChIInChI=1S/C18H16BrN5O2S/c1-24-17(26)16(21-14-8-4-12(5-9-14)15(20)25)22-23-18(24)27-10-11-2-6-13(19)7-3-11/h2-9H,10H2,1H3,(H2,20,25)(H,21,22)
InChIKeyNTFPTRBAYXPGRO-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.07
Rot. Bonds6

About 4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide

4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide (PubChem CID 35755487) has the molecular formula C18H16BrN5O2S and a molecular weight of 446.33 g/mol. Its IUPAC name is 4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide
PubChem CID35755487
Molecular FormulaC18H16BrN5O2S
Molecular Weight446.33 g/mol
Exact Mass445.02
IUPAC Name4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide
SMILESCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(C(N)=O)cc2)c1=O
InChIInChI=1S/C18H16BrN5O2S/c1-24-17(26)16(21-14-8-4-12(5-9-14)15(20)25)22-23-18(24)27-10-11-2-6-13(19)7-3-11/h2-9H,10H2,1H3,(H2,20,25)(H,21,22)
InChIKeyNTFPTRBAYXPGRO-UHFFFAOYSA-N
XLogP3.07
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
CID 35755875
3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one
CID 35755489
3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one
CID 35754432
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755863
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one
CID 35755856
4-[(4-bromophenyl)methylsulfanyl]benzamide
CID 101354416
6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755460
6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35754534
3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755952
3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one
CID 35755981
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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide?
The IUPAC name of 4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide (CID 35755487) is 4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide.
What is the SMILES notation for 4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide?
The canonical SMILES for 4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide is Cn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(C(N)=O)cc2)c1=O.
What is the InChIKey of 4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide?
The InChIKey is NTFPTRBAYXPGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2S/c1-24-17(26)16(21-14-8-4-12(5-9-14)15(20)25)22-23-18(24)27-10-11-2-6-13(19)7-3-11/h2-9H,10H2,1H3,(H2,20,25)(H,21,22).
What are the key properties of 4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide?
4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide has a molecular weight of 446.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide is sourced from PubChem (CID 35755487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).