2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide

C25H30N4O5S — CID 6418375

IUPAC2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C25H30N4O5S/c1-7-15(2)26-22(30)14-35-25-27-23(16-8-10-18(31-3)20(12-16)33-5)24(28-29-25)17-9-11-19(32-4)21(13-17)34-6/h8-13,15H,7,14H2,1-6H3,(H,26,30)
InChIKeyWELIZVSQJJTONL-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.25
Rot. Bonds11

About 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide

2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide (PubChem CID 6418375) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide
PubChem CID6418375
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C25H30N4O5S/c1-7-15(2)26-22(30)14-35-25-27-23(16-8-10-18(31-3)20(12-16)33-5)24(28-29-25)17-9-11-19(32-4)21(13-17)34-6/h8-13,15H,7,14H2,1-6H3,(H,26,30)
InChIKeyWELIZVSQJJTONL-UHFFFAOYSA-N
XLogP4.25
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1165985
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 46606087
2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 46369005
3-(4-chlorophenyl)propan-1-amine;2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 142219180
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7458141
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9362357
N-[(2R)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857408
N-[(2S)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857409
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416594
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide
CID 6409463
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2524759
N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6414091

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The IUPAC name of 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide (CID 6418375) is 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide.
What is the SMILES notation for 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The canonical SMILES for 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide is CCC(C)NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The InChIKey is WELIZVSQJJTONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-7-15(2)26-22(30)14-35-25-27-23(16-8-10-18(31-3)20(12-16)33-5)24(28-29-25)17-9-11-19(32-4)21(13-17)34-6/h8-13,15H,7,14H2,1-6H3,(H,26,30).
What are the key properties of 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide?
2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide has a molecular weight of 498.61 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide is sourced from PubChem (CID 6418375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).