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

C14H12N4O2S — CID 6400964

IUPAC3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one
SMILESCn1c2ccccc2c2nnc(SC3CCOC3=O)nc21
InChIInChI=1S/C14H12N4O2S/c1-18-9-5-3-2-4-8(9)11-12(18)15-14(17-16-11)21-10-6-7-20-13(10)19/h2-5,10H,6-7H2,1H3
InChIKeyRLPSHTWDXGOTBD-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.92
Rot. Bonds2

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

3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one (PubChem CID 6400964) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one
PubChem CID6400964
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one
SMILESCn1c2ccccc2c2nnc(SC3CCOC3=O)nc21
InChIInChI=1S/C14H12N4O2S/c1-18-9-5-3-2-4-8(9)11-12(18)15-14(17-16-11)21-10-6-7-20-13(10)19/h2-5,10H,6-7H2,1H3
InChIKeyRLPSHTWDXGOTBD-UHFFFAOYSA-N
XLogP1.92
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one?
The IUPAC name of 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one (CID 6400964) is 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one is Cn1c2ccccc2c2nnc(SC3CCOC3=O)nc21.
What is the InChIKey of 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one?
The InChIKey is RLPSHTWDXGOTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-18-9-5-3-2-4-8(9)11-12(18)15-14(17-16-11)21-10-6-7-20-13(10)19/h2-5,10H,6-7H2,1H3.
What are the key properties of 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one?
3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one has a molecular weight of 300.34 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 6400964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).