2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

C17H19N5O3S — CID 3227815

IUPAC2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCCCNC(=O)CSc1nnc2c3cc(C)ccc3n(CC(=O)O)c2n1
InChIInChI=1S/C17H19N5O3S/c1-3-6-18-13(23)9-26-17-19-16-15(20-21-17)11-7-10(2)4-5-12(11)22(16)8-14(24)25/h4-5,7H,3,6,8-9H2,1-2H3,(H,18,23)(H,24,25)
InChIKeyWTAKWVADHPJMJG-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.99
Rot. Bonds7

About 2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (PubChem CID 3227815) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
PubChem CID3227815
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCCCNC(=O)CSc1nnc2c3cc(C)ccc3n(CC(=O)O)c2n1
InChIInChI=1S/C17H19N5O3S/c1-3-6-18-13(23)9-26-17-19-16-15(20-21-17)11-7-10(2)4-5-12(11)22(16)8-14(24)25/h4-5,7H,3,6,8-9H2,1-2H3,(H,18,23)(H,24,25)
InChIKeyWTAKWVADHPJMJG-UHFFFAOYSA-N
XLogP1.99
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]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-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (CID 3227815) is 2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is CCCNC(=O)CSc1nnc2c3cc(C)ccc3n(CC(=O)O)c2n1.
What is the InChIKey of 2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The InChIKey is WTAKWVADHPJMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-3-6-18-13(23)9-26-17-19-16-15(20-21-17)11-7-10(2)4-5-12(11)22(16)8-14(24)25/h4-5,7H,3,6,8-9H2,1-2H3,(H,18,23)(H,24,25).
What are the key properties of 2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid has a molecular weight of 373.44 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is sourced from PubChem (CID 3227815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).