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

C13H12N4O2S — CID 6401258

IUPAC2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
SMILESCCn1c2ccccc2c2nnc(SCC(=O)O)nc21
InChIInChI=1S/C13H12N4O2S/c1-2-17-9-6-4-3-5-8(9)11-12(17)14-13(16-15-11)20-7-10(18)19/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyDPEKWNQGZBHWKV-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.18
Rot. Bonds4

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

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid (PubChem CID 6401258) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
PubChem CID6401258
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
SMILESCCn1c2ccccc2c2nnc(SCC(=O)O)nc21
InChIInChI=1S/C13H12N4O2S/c1-2-17-9-6-4-3-5-8(9)11-12(17)14-13(16-15-11)20-7-10(18)19/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyDPEKWNQGZBHWKV-UHFFFAOYSA-N
XLogP2.18
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
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]acetic acid?
The IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid (CID 6401258) is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid is CCn1c2ccccc2c2nnc(SCC(=O)O)nc21.
What is the InChIKey of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The InChIKey is DPEKWNQGZBHWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-2-17-9-6-4-3-5-8(9)11-12(17)14-13(16-15-11)20-7-10(18)19/h3-6H,2,7H2,1H3,(H,18,19).
What are the key properties of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid has a molecular weight of 288.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 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]acetic acid is sourced from PubChem (CID 6401258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).