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

C20H18N4O2S — CID 2963025

IUPACmethyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C20H18N4O2S/c1-13(19(25)26-2)27-20-21-18-17(22-23-20)15-10-6-7-11-16(15)24(18)12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChIKeyQJCQMROOWQQBSG-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.68
Rot. Bonds5

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

methyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate (PubChem CID 2963025) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is methyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
PubChem CID2963025
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Namemethyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C20H18N4O2S/c1-13(19(25)26-2)27-20-21-18-17(22-23-20)15-10-6-7-11-16(15)24(18)12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChIKeyQJCQMROOWQQBSG-UHFFFAOYSA-N
XLogP3.68
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate (CID 2963025) is methyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate is COC(=O)C(C)Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1.
What is the InChIKey of methyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
The InChIKey is QJCQMROOWQQBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-13(19(25)26-2)27-20-21-18-17(22-23-20)15-10-6-7-11-16(15)24(18)12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3.
What are the key properties of methyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
methyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate has a molecular weight of 378.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 2963025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).