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

C21H21BrN4OS — CID 35755660

IUPAC3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
SMILESC=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(C)c2C)c1=O
InChIInChI=1S/C21H21BrN4OS/c1-4-12-26-20(27)19(23-18-7-5-6-14(2)15(18)3)24-25-21(26)28-13-16-8-10-17(22)11-9-16/h4-11H,1,12-13H2,2-3H3,(H,23,24)
InChIKeyUMVOYEZSWVQABZ-UHFFFAOYSA-N
MW457.40 g/mol
LogP5.24
Rot. Bonds7

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

3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one (PubChem CID 35755660) has the molecular formula C21H21BrN4OS and a molecular weight of 457.40 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
PubChem CID35755660
Molecular FormulaC21H21BrN4OS
Molecular Weight457.40 g/mol
Exact Mass456.06
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
SMILESC=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(C)c2C)c1=O
InChIInChI=1S/C21H21BrN4OS/c1-4-12-26-20(27)19(23-18-7-5-6-14(2)15(18)3)24-25-21(26)28-13-16-8-10-17(22)11-9-16/h4-11H,1,12-13H2,2-3H3,(H,23,24)
InChIKeyUMVOYEZSWVQABZ-UHFFFAOYSA-N
XLogP5.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 55.24
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

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]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755952
6-(2,3-dimethylanilino)-4-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35754534
3-[(4-bromophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729874
6-(2,3-dimethylanilino)-3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755977
3-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755696
6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755683
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2205515
3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole
CID 19716545
3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one
CID 35755489
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 19717160
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755912

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one (CID 35755660) is 3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one is C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2cccc(C)c2C)c1=O.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one?
The InChIKey is UMVOYEZSWVQABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4OS/c1-4-12-26-20(27)19(23-18-7-5-6-14(2)15(18)3)24-25-21(26)28-13-16-8-10-17(22)11-9-16/h4-11H,1,12-13H2,2-3H3,(H,23,24).
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one?
3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one has a molecular weight of 457.40 g/mol, XLogP of 5.24, 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-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one is sourced from PubChem (CID 35755660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).