3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one

C17H14BrClN4OS — CID 35755489

IUPAC3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one
SMILESCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccccc2Cl)c1=O
InChIInChI=1S/C17H14BrClN4OS/c1-23-16(24)15(20-14-5-3-2-4-13(14)19)21-22-17(23)25-10-11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H,20,21)
InChIKeyZFDXCCWXBNTTNT-UHFFFAOYSA-N
MW437.75 g/mol
LogP4.63
Rot. Bonds5

About 3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one

3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one (PubChem CID 35755489) has the molecular formula C17H14BrClN4OS and a molecular weight of 437.75 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one
PubChem CID35755489
Molecular FormulaC17H14BrClN4OS
Molecular Weight437.75 g/mol
Exact Mass435.98
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one
SMILESCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccccc2Cl)c1=O
InChIInChI=1S/C17H14BrClN4OS/c1-23-16(24)15(20-14-5-3-2-4-13(14)19)21-22-17(23)25-10-11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H,20,21)
InChIKeyZFDXCCWXBNTTNT-UHFFFAOYSA-N
XLogP4.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.75
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
CID 35755875
4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide
CID 35755487
3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one
CID 35754432
6-(2-chloroanilino)-4-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755725
3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one
CID 35755981
6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35754534
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole
CID 1241893
6-(2,3-dimethylanilino)-3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755977
3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755660
3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755952
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755863
6-(3-chloro-2-methylanilino)-3-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755729

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one (CID 35755489) is 3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one is Cn1c(SCc2ccc(Br)cc2)nnc(Nc2ccccc2Cl)c1=O.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one?
The InChIKey is ZFDXCCWXBNTTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4OS/c1-23-16(24)15(20-14-5-3-2-4-13(14)19)21-22-17(23)25-10-11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one?
3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one has a molecular weight of 437.75 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 35755489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).