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

C19H16BrClN4OS — CID 35755952

IUPAC3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
SMILESC=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C19H16BrClN4OS/c1-2-10-25-18(26)17(22-16-5-3-4-15(21)11-16)23-24-19(25)27-12-13-6-8-14(20)9-7-13/h2-9,11H,1,10,12H2,(H,22,23)
InChIKeyOWFZOZIYGJEPLM-UHFFFAOYSA-N
MW463.79 g/mol
LogP5.28
Rot. Bonds7

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

3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one (PubChem CID 35755952) has the molecular formula C19H16BrClN4OS and a molecular weight of 463.79 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
PubChem CID35755952
Molecular FormulaC19H16BrClN4OS
Molecular Weight463.79 g/mol
Exact Mass461.99
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
SMILESC=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C19H16BrClN4OS/c1-2-10-25-18(26)17(22-16-5-3-4-15(21)11-16)23-24-19(25)27-12-13-6-8-14(20)9-7-13/h2-9,11H,1,10,12H2,(H,22,23)
InChIKeyOWFZOZIYGJEPLM-UHFFFAOYSA-N
XLogP5.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.79
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755660
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755912
6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755683
3-(4-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729460
3-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755696
3-[(4-bromophenyl)methylsulfanyl]-6-(2,5-dichloroanilino)-4-ethyl-1,2,4-triazin-5-one
CID 35755981
6-(3-chloro-2-methylanilino)-3-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755729
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2205515
3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
CID 35755875
3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole
CID 19716545
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 19717160
3-[(4-bromophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729874

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one (CID 35755952) is 3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one is C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(Cl)c2)c1=O.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one?
The InChIKey is OWFZOZIYGJEPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4OS/c1-2-10-25-18(26)17(22-16-5-3-4-15(21)11-16)23-24-19(25)27-12-13-6-8-14(20)9-7-13/h2-9,11H,1,10,12H2,(H,22,23).
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one?
3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one has a molecular weight of 463.79 g/mol, XLogP of 5.28, 7 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-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one is sourced from PubChem (CID 35755952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).