6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one

C21H18FN5O2S — CID 35755093

IUPAC6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
SMILESCOc1cccc(CSc2nnc(Nc3ccc(F)cc3)c(=O)n2-n2cccc2)c1
InChIInChI=1S/C21H18FN5O2S/c1-29-18-6-4-5-15(13-18)14-30-21-25-24-19(23-17-9-7-16(22)8-10-17)20(28)27(21)26-11-2-3-12-26/h2-13H,14H2,1H3,(H,23,24)
InChIKeyZQAMDJTXHIARTN-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.93
Rot. Bonds7

About 6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one

6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one (PubChem CID 35755093) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
PubChem CID35755093
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
SMILESCOc1cccc(CSc2nnc(Nc3ccc(F)cc3)c(=O)n2-n2cccc2)c1
InChIInChI=1S/C21H18FN5O2S/c1-29-18-6-4-5-15(13-18)14-30-21-25-24-19(23-17-9-7-16(22)8-10-17)20(28)27(21)26-11-2-3-12-26/h2-13H,14H2,1H3,(H,23,24)
InChIKeyZQAMDJTXHIARTN-UHFFFAOYSA-N
XLogP3.93
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
CID 35755067
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one
CID 35755326
4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one
CID 35755183
3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7126761
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755863
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one
CID 35755856
7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804885
6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755683
3-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755696
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 16810727

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one (CID 35755093) is 6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one is COc1cccc(CSc2nnc(Nc3ccc(F)cc3)c(=O)n2-n2cccc2)c1.
What is the InChIKey of 6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one?
The InChIKey is ZQAMDJTXHIARTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-29-18-6-4-5-15(13-18)14-30-21-25-24-19(23-17-9-7-16(22)8-10-17)20(28)27(21)26-11-2-3-12-26/h2-13H,14H2,1H3,(H,23,24).
What are the key properties of 6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one?
6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one has a molecular weight of 423.47 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one is sourced from PubChem (CID 35755093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).