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

C26H26N5O3S+ — CID 144951736

IUPAC[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium;ethane
SMILESCC.O=C(O)CSc1n[nH]c(-c2cc([NH2+]O)cc(-c3ccc4[nH]c(-c5ccccc5)cc4c3)c2)n1
InChIInChI=1S/C24H19N5O3S.C2H6/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;1-2/h1-12,25,29,32H,13H2,(H,30,31)(H,26,27,28);1-2H3/p+1
InChIKeyJGCOHPOSVYCQKZ-UHFFFAOYSA-O
MW488.59 g/mol
LogP5.07
Rot. Bonds7

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

[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium;ethane (PubChem CID 144951736) has the molecular formula C26H26N5O3S+ and a molecular weight of 488.59 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;ethane.

Molecular Properties

Compound Name[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium;ethane
PubChem CID144951736
Molecular FormulaC26H26N5O3S+
Molecular Weight488.59 g/mol
Exact Mass488.18
IUPAC Name[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium;ethane
SMILESCC.O=C(O)CSc1n[nH]c(-c2cc([NH2+]O)cc(-c3ccc4[nH]c(-c5ccccc5)cc4c3)c2)n1
InChIInChI=1S/C24H19N5O3S.C2H6/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;1-2/h1-12,25,29,32H,13H2,(H,30,31)(H,26,27,28);1-2H3/p+1
InChIKeyJGCOHPOSVYCQKZ-UHFFFAOYSA-O
XLogP5.07
TPSA131.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.07
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'}

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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;ethane?
The IUPAC name of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium;ethane (CID 144951736) is [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium;ethane.
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;ethane?
The canonical SMILES for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium;ethane is CC.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;ethane?
The InChIKey is JGCOHPOSVYCQKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19N5O3S.C2H6/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;1-2/h1-12,25,29,32H,13H2,(H,30,31)(H,26,27,28);1-2H3/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;ethane?
[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(2-phenyl-1H-indol-5-yl)phenyl]-hydroxyazanium;ethane has a molecular weight of 488.59 g/mol, XLogP of 5.07, 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;ethane is sourced from PubChem (CID 144951736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).