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

C18H15BrCl2N4OS — CID 35755981

IUPAC3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one
SMILESCCn1c(SCc2ccc(Br)cc2)nnc(Nc2cc(Cl)ccc2Cl)c1=O
InChIInChI=1S/C18H15BrCl2N4OS/c1-2-25-17(26)16(22-15-9-13(20)7-8-14(15)21)23-24-18(25)27-10-11-3-5-12(19)6-4-11/h3-9H,2,10H2,1H3,(H,22,23)
InChIKeyGUKMFCGWTNVVDG-UHFFFAOYSA-N
MW486.22 g/mol
LogP5.76
Rot. Bonds6

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

3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one (PubChem CID 35755981) has the molecular formula C18H15BrCl2N4OS and a molecular weight of 486.22 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one
PubChem CID35755981
Molecular FormulaC18H15BrCl2N4OS
Molecular Weight486.22 g/mol
Exact Mass483.95
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one
SMILESCCn1c(SCc2ccc(Br)cc2)nnc(Nc2cc(Cl)ccc2Cl)c1=O
InChIInChI=1S/C18H15BrCl2N4OS/c1-2-25-17(26)16(22-15-9-13(20)7-8-14(15)21)23-24-18(25)27-10-11-3-5-12(19)6-4-11/h3-9H,2,10H2,1H3,(H,22,23)
InChIKeyGUKMFCGWTNVVDG-UHFFFAOYSA-N
XLogP5.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.22
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-chloroanilino)-4-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755725
3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one
CID 35755489
3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755952
3-[(4-bromophenyl)methylsulfanyl]-5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19731565
3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755660
3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
CID 35755875
7-bromo-4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
CID 54584876
3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine
CID 5193529
4-[[3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]benzamide
CID 35755487
3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 3779445
4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755243
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-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one (CID 35755981) is 3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one is CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cc(Cl)ccc2Cl)c1=O.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one?
The InChIKey is GUKMFCGWTNVVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2N4OS/c1-2-25-17(26)16(22-15-9-13(20)7-8-14(15)21)23-24-18(25)27-10-11-3-5-12(19)6-4-11/h3-9H,2,10H2,1H3,(H,22,23).
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one?
3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one has a molecular weight of 486.22 g/mol, XLogP of 5.76, 6 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-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one is sourced from PubChem (CID 35755981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).