[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium

C24H20N5O3S+ — CID 144951710

IUPAC[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium
SMILESO=C(O)CSc1n[nH]c(-c2cc([NH2+]O)cc(-c3ccc4[nH]c(-c5ccccc5)cc4c3)c2)n1
InChIInChI=1S/C24H19N5O3S/c30-22(31)13-33-24-26-23(27-28-24)18-9-16(10-19(11-18)29-32)15-6-7-20-17(8-15)12-21(25-20)14-4-2-1-3-5-14/h1-12,25,29,32H,13H2,(H,30,31)(H,26,27,28)/p+1
InChIKeyCQUOLQVJGAQNRI-UHFFFAOYSA-O
MW458.52 g/mol
LogP4.05
Rot. Bonds7

About [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium

[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium (PubChem CID 144951710) has the molecular formula C24H20N5O3S+ and a molecular weight of 458.52 g/mol. Its IUPAC name is [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium.

Molecular Properties

Compound Name[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium
PubChem CID144951710
Molecular FormulaC24H20N5O3S+
Molecular Weight458.52 g/mol
Exact Mass458.13
IUPAC Name[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium
SMILESO=C(O)CSc1n[nH]c(-c2cc([NH2+]O)cc(-c3ccc4[nH]c(-c5ccccc5)cc4c3)c2)n1
InChIInChI=1S/C24H19N5O3S/c30-22(31)13-33-24-26-23(27-28-24)18-9-16(10-19(11-18)29-32)15-6-7-20-17(8-15)12-21(25-20)14-4-2-1-3-5-14/h1-12,25,29,32H,13H2,(H,30,31)(H,26,27,28)/p+1
InChIKeyCQUOLQVJGAQNRI-UHFFFAOYSA-O
XLogP4.05
TPSA131.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium 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 [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium?
The IUPAC name of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium (CID 144951710) is [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium.
What is the SMILES notation for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium?
The canonical SMILES for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium is O=C(O)CSc1n[nH]c(-c2cc([NH2+]O)cc(-c3ccc4[nH]c(-c5ccccc5)cc4c3)c2)n1.
What is the InChIKey of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium?
The InChIKey is CQUOLQVJGAQNRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19N5O3S/c30-22(31)13-33-24-26-23(27-28-24)18-9-16(10-19(11-18)29-32)15-6-7-20-17(8-15)12-21(25-20)14-4-2-1-3-5-14/h1-12,25,29,32H,13H2,(H,30,31)(H,26,27,28)/p+1.
What are the key properties of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium?
[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium has a molecular weight of 458.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium is sourced from PubChem (CID 144951710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).