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

C21H21FN4OS — CID 35755683

IUPAC6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
SMILESC=CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccc(CC)cc2)c1=O
InChIInChI=1S/C21H21FN4OS/c1-3-13-26-20(27)19(23-18-11-7-15(4-2)8-12-18)24-25-21(26)28-14-16-5-9-17(22)10-6-16/h3,5-12H,1,4,13-14H2,2H3,(H,23,24)
InChIKeyDUMVOFHXJYSSFS-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.56
Rot. Bonds8

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

6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one (PubChem CID 35755683) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
PubChem CID35755683
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
SMILESC=CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccc(CC)cc2)c1=O
InChIInChI=1S/C21H21FN4OS/c1-3-13-26-20(27)19(23-18-11-7-15(4-2)8-12-18)24-25-21(26)28-14-16-5-9-17(22)10-6-16/h3,5-12H,1,4,13-14H2,2H3,(H,23,24)
InChIKeyDUMVOFHXJYSSFS-UHFFFAOYSA-N
XLogP4.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.56
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-fluorophenyl)methylsulfanyl]-6-(4-methylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755696
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755912
3-[(4-bromophenyl)methylsulfanyl]-6-(3-chloroanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755952
3-[(4-bromophenyl)methylsulfanyl]-6-(2,3-dimethylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755660
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-ethyl-4-prop-2-enyl-1,2,4-triazole
CID 19716545
3-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19716547
3-(4-fluorophenyl)-4-prop-2-enyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7112908
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
CID 35755875
N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126336815
6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
CID 35755093

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one (CID 35755683) is 6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one is C=CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccc(CC)cc2)c1=O.
What is the InChIKey of 6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one?
The InChIKey is DUMVOFHXJYSSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-3-13-26-20(27)19(23-18-11-7-15(4-2)8-12-18)24-25-21(26)28-14-16-5-9-17(22)10-6-16/h3,5-12H,1,4,13-14H2,2H3,(H,23,24).
What are the key properties of 6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one?
6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one has a molecular weight of 396.49 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one is sourced from PubChem (CID 35755683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).