[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium

C25H22N5O3S+ — CID 144951833

IUPAC[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium
SMILESO=C(O)CSc1n[nH]c(-c2cc([NH2+]O)cc(-c3ccc4[nH]cc(C5C=CC=CC=C5)c4c3)c2)n1
InChIInChI=1S/C25H21N5O3S/c31-23(32)14-34-25-27-24(28-29-25)18-9-17(10-19(11-18)30-33)16-7-8-22-20(12-16)21(13-26-22)15-5-3-1-2-4-6-15/h1-13,15,26,30,33H,14H2,(H,31,32)(H,27,28,29)/p+1
InChIKeyRERZTSMPMYGIDA-UHFFFAOYSA-O
MW472.55 g/mol
LogP4.15
Rot. Bonds7

About [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium

[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium (PubChem CID 144951833) has the molecular formula C25H22N5O3S+ and a molecular weight of 472.55 g/mol. Its IUPAC name is [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium.

Molecular Properties

Compound Name[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium
PubChem CID144951833
Molecular FormulaC25H22N5O3S+
Molecular Weight472.55 g/mol
Exact Mass472.14
IUPAC Name[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium
SMILESO=C(O)CSc1n[nH]c(-c2cc([NH2+]O)cc(-c3ccc4[nH]cc(C5C=CC=CC=C5)c4c3)c2)n1
InChIInChI=1S/C25H21N5O3S/c31-23(32)14-34-25-27-24(28-29-25)18-9-17(10-19(11-18)30-33)16-7-8-22-20(12-16)21(13-26-22)15-5-3-1-2-4-6-15/h1-13,15,26,30,33H,14H2,(H,31,32)(H,27,28,29)/p+1
InChIKeyRERZTSMPMYGIDA-UHFFFAOYSA-O
XLogP4.15
TPSA131.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.15
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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Related Compounds

[3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium
CID 144951551
[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium
CID 144951706
2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123499431
2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478280
2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 146414380
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
CID 163693585
2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478276
2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 126620868
2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 146414317
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
2-[[5-[3-(hydroxyamino)-5-[3-(methylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951757

Frequently Asked Questions

What is the IUPAC name of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium?
The IUPAC name of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium (CID 144951833) is [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium.
What is the SMILES notation for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium?
The canonical SMILES for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium is O=C(O)CSc1n[nH]c(-c2cc([NH2+]O)cc(-c3ccc4[nH]cc(C5C=CC=CC=C5)c4c3)c2)n1.
What is the InChIKey of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium?
The InChIKey is RERZTSMPMYGIDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21N5O3S/c31-23(32)14-34-25-27-24(28-29-25)18-9-17(10-19(11-18)30-33)16-7-8-22-20(12-16)21(13-26-22)15-5-3-1-2-4-6-15/h1-13,15,26,30,33H,14H2,(H,31,32)(H,27,28,29)/p+1.
What are the key properties of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium?
[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium has a molecular weight of 472.55 g/mol, XLogP of 4.15, 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-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium is sourced from PubChem (CID 144951833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).