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

C23H21N5O3S — CID 35755067

IUPAC6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
SMILESCOc1cccc(CSc2nnc(Nc3ccc(C(C)=O)cc3)c(=O)n2-n2cccc2)c1
InChIInChI=1S/C23H21N5O3S/c1-16(29)18-8-10-19(11-9-18)24-21-22(30)28(27-12-3-4-13-27)23(26-25-21)32-15-17-6-5-7-20(14-17)31-2/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyRJIDWAGPLXVLJD-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.00
Rot. Bonds8

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

6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one (PubChem CID 35755067) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
PubChem CID35755067
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
SMILESCOc1cccc(CSc2nnc(Nc3ccc(C(C)=O)cc3)c(=O)n2-n2cccc2)c1
InChIInChI=1S/C23H21N5O3S/c1-16(29)18-8-10-19(11-9-18)24-21-22(30)28(27-12-3-4-13-27)23(26-25-21)32-15-17-6-5-7-20(14-17)31-2/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyRJIDWAGPLXVLJD-UHFFFAOYSA-N
XLogP4.00
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one with MolForge

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Related Compounds

6-(4-fluoroanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one
CID 35755093
6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755460
4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one
CID 35755183
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one
CID 35755326
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
N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 30849691
1-[(3-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774567
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774535
N-(4-acetylphenyl)-2-(3-methoxyphenyl)ethanesulfonamide
CID 110423627
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 6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one (CID 35755067) is 6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one is COc1cccc(CSc2nnc(Nc3ccc(C(C)=O)cc3)c(=O)n2-n2cccc2)c1.
What is the InChIKey of 6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one?
The InChIKey is RJIDWAGPLXVLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-16(29)18-8-10-19(11-9-18)24-21-22(30)28(27-12-3-4-13-27)23(26-25-21)32-15-17-6-5-7-20(14-17)31-2/h3-14H,15H2,1-2H3,(H,24,25).
What are the key properties of 6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one?
6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one has a molecular weight of 447.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylanilino)-3-[(3-methoxyphenyl)methylsulfanyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one is sourced from PubChem (CID 35755067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).