2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide

C25H21N5OS — CID 6403232

IUPAC2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide
SMILESCc1cc(C)c2[nH]c3nc(SCC(=O)N(c4ccccc4)c4ccccc4)nnc3c2c1
InChIInChI=1S/C25H21N5OS/c1-16-13-17(2)22-20(14-16)23-24(26-22)27-25(29-28-23)32-15-21(31)30(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14H,15H2,1-2H3,(H,26,27,29)
InChIKeyDTRINAJCRRHMPG-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.58
Rot. Bonds5

About 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide

2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide (PubChem CID 6403232) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide
PubChem CID6403232
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide
SMILESCc1cc(C)c2[nH]c3nc(SCC(=O)N(c4ccccc4)c4ccccc4)nnc3c2c1
InChIInChI=1S/C25H21N5OS/c1-16-13-17(2)22-20(14-16)23-24(26-22)27-25(29-28-23)32-15-21(31)30(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14H,15H2,1-2H3,(H,26,27,29)
InChIKeyDTRINAJCRRHMPG-UHFFFAOYSA-N
XLogP5.58
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide (CID 6403232) is 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide is Cc1cc(C)c2[nH]c3nc(SCC(=O)N(c4ccccc4)c4ccccc4)nnc3c2c1.
What is the InChIKey of 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide?
The InChIKey is DTRINAJCRRHMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-16-13-17(2)22-20(14-16)23-24(26-22)27-25(29-28-23)32-15-21(31)30(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14H,15H2,1-2H3,(H,26,27,29).
What are the key properties of 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide?
2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide has a molecular weight of 439.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 6403232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).