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

C17H15N7OS — CID 3238208

IUPAC2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)Nc3ncccn3)nc21
InChIInChI=1S/C17H15N7OS/c1-2-24-12-7-4-3-6-11(12)14-15(24)21-17(23-22-14)26-10-13(25)20-16-18-8-5-9-19-16/h3-9H,2,10H2,1H3,(H,18,19,20,25)
InChIKeySEWCUDDEJLHNNN-UHFFFAOYSA-N
MW365.42 g/mol
LogP2.52
Rot. Bonds5

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

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (PubChem CID 3238208) has the molecular formula C17H15N7OS and a molecular weight of 365.42 g/mol. Its IUPAC name is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
PubChem CID3238208
Molecular FormulaC17H15N7OS
Molecular Weight365.42 g/mol
Exact Mass365.11
IUPAC Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)Nc3ncccn3)nc21
InChIInChI=1S/C17H15N7OS/c1-2-24-12-7-4-3-6-11(12)14-15(24)21-17(23-22-14)26-10-13(25)20-16-18-8-5-9-19-16/h3-9H,2,10H2,1H3,(H,18,19,20,25)
InChIKeySEWCUDDEJLHNNN-UHFFFAOYSA-N
XLogP2.52
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-pyrimidin-2-ylacetamide?
The IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (CID 3238208) is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is CCn1c2ccccc2c2nnc(SCC(=O)Nc3ncccn3)nc21.
What is the InChIKey of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The InChIKey is SEWCUDDEJLHNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7OS/c1-2-24-12-7-4-3-6-11(12)14-15(24)21-17(23-22-14)26-10-13(25)20-16-18-8-5-9-19-16/h3-9H,2,10H2,1H3,(H,18,19,20,25).
What are the key properties of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide has a molecular weight of 365.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-pyrimidin-2-ylacetamide is sourced from PubChem (CID 3238208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).