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

C18H14N4O2S — CID 2893537

IUPAC2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H14N4O2S/c23-15(24)11-25-18-19-17-16(20-21-18)13-8-4-5-9-14(13)22(17)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,24)
InChIKeyLYFWQYDKDTVARC-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.20
Rot. Bonds5

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

2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid (PubChem CID 2893537) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
PubChem CID2893537
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H14N4O2S/c23-15(24)11-25-18-19-17-16(20-21-18)13-8-4-5-9-14(13)22(17)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,24)
InChIKeyLYFWQYDKDTVARC-UHFFFAOYSA-N
XLogP3.20
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid (CID 2893537) is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1.
What is the InChIKey of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The InChIKey is LYFWQYDKDTVARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c23-15(24)11-25-18-19-17-16(20-21-18)13-8-4-5-9-14(13)22(17)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,24).
What are the key properties of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid has a molecular weight of 350.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 2893537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).