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

C25H21N5OS — CID 6403882

IUPAC2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C25H21N5OS/c1-2-29-21-16-10-9-15-20(21)23-24(29)26-25(28-27-23)32-17-22(31)30(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16H,2,17H2,1H3
InChIKeyOMHSOLAWNNNGMY-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.46
Rot. Bonds6

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

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide (PubChem CID 6403882) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide
PubChem CID6403882
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C25H21N5OS/c1-2-29-21-16-10-9-15-20(21)23-24(29)26-25(28-27-23)32-17-22(31)30(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16H,2,17H2,1H3
InChIKeyOMHSOLAWNNNGMY-UHFFFAOYSA-N
XLogP5.46
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide (CID 6403882) is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide is CCn1c2ccccc2c2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)nc21.
What is the InChIKey of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide?
The InChIKey is OMHSOLAWNNNGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-2-29-21-16-10-9-15-20(21)23-24(29)26-25(28-27-23)32-17-22(31)30(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16H,2,17H2,1H3.
What are the key properties of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide?
2-[(5-ethyl-[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 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 6403882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).