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

C14H14N4O2S — CID 6401440

IUPACethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C14H14N4O2S/c1-3-20-11(19)8-21-14-15-13-12(16-17-14)9-6-4-5-7-10(9)18(13)2/h4-7H,3,8H2,1-2H3
InChIKeyGETKLFGLJPYMMS-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.17
Rot. Bonds4

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

ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (PubChem CID 6401440) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
PubChem CID6401440
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Nameethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C14H14N4O2S/c1-3-20-11(19)8-21-14-15-13-12(16-17-14)9-6-4-5-7-10(9)18(13)2/h4-7H,3,8H2,1-2H3
InChIKeyGETKLFGLJPYMMS-UHFFFAOYSA-N
XLogP2.17
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (CID 6401440) is ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc2c3ccccc3n(C)c2n1.
What is the InChIKey of ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The InChIKey is GETKLFGLJPYMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-3-20-11(19)8-21-14-15-13-12(16-17-14)9-6-4-5-7-10(9)18(13)2/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate has a molecular weight of 302.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 6401440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).