4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one

C19H19N5O4S — CID 7995264

IUPAC4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)n(N)c1=O
InChIInChI=1S/C19H19N5O4S/c1-10-6-14(15(25)8-29-19-22-21-11(2)18(26)24(19)20)12(3)23(10)13-4-5-16-17(7-13)28-9-27-16/h4-7H,8-9,20H2,1-3H3
InChIKeyYLDXGVRNJYSPTF-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.77
Rot. Bonds5

About 4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one

4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one (PubChem CID 7995264) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
PubChem CID7995264
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)n(N)c1=O
InChIInChI=1S/C19H19N5O4S/c1-10-6-14(15(25)8-29-19-22-21-11(2)18(26)24(19)20)12(3)23(10)13-4-5-16-17(7-13)28-9-27-16/h4-7H,8-9,20H2,1-3H3
InChIKeyYLDXGVRNJYSPTF-UHFFFAOYSA-N
XLogP1.77
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one (CID 7995264) is 4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one is Cc1nnc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)n(N)c1=O.
What is the InChIKey of 4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
The InChIKey is YLDXGVRNJYSPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-10-6-14(15(25)8-29-19-22-21-11(2)18(26)24(19)20)12(3)23(10)13-4-5-16-17(7-13)28-9-27-16/h4-7H,8-9,20H2,1-3H3.
What are the key properties of 4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one has a molecular weight of 413.46 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 7995264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).