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

C18H17N6O3S+ — CID 144951706

IUPAC[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium
SMILESCO[NH2+]c1cc(-c2ccc3nc[nH]c3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C18H16N6O3S/c1-27-24-13-5-11(10-2-3-14-15(7-10)20-9-19-14)4-12(6-13)17-21-18(23-22-17)28-8-16(25)26/h2-7,9,24H,8H2,1H3,(H,19,20)(H,25,26)(H,21,22,23)/p+1
InChIKeyPNNTUYZRRREISQ-UHFFFAOYSA-O
MW397.44 g/mol
LogP1.95
Rot. Bonds7

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

[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium (PubChem CID 144951706) has the molecular formula C18H17N6O3S+ and a molecular weight of 397.44 g/mol. Its IUPAC name is [3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium.

Molecular Properties

Compound Name[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium
PubChem CID144951706
Molecular FormulaC18H17N6O3S+
Molecular Weight397.44 g/mol
Exact Mass397.11
IUPAC Name[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium
SMILESCO[NH2+]c1cc(-c2ccc3nc[nH]c3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C18H16N6O3S/c1-27-24-13-5-11(10-2-3-14-15(7-10)20-9-19-14)4-12(6-13)17-21-18(23-22-17)28-8-16(25)26/h2-7,9,24H,8H2,1H3,(H,19,20)(H,25,26)(H,21,22,23)/p+1
InChIKeyPNNTUYZRRREISQ-UHFFFAOYSA-O
XLogP1.95
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol
CID 146414389
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-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753288
2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478280
[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
2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 146414317
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
CID 163693585
[3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium
CID 144951551
2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 146414380
2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 163658944
2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478276

Frequently Asked Questions

What is the IUPAC name of [3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium?
The IUPAC name of [3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium (CID 144951706) is [3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium.
What is the SMILES notation for [3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium?
The canonical SMILES for [3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium is CO[NH2+]c1cc(-c2ccc3nc[nH]c3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1.
What is the InChIKey of [3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium?
The InChIKey is PNNTUYZRRREISQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N6O3S/c1-27-24-13-5-11(10-2-3-14-15(7-10)20-9-19-14)4-12(6-13)17-21-18(23-22-17)28-8-16(25)26/h2-7,9,24H,8H2,1H3,(H,19,20)(H,25,26)(H,21,22,23)/p+1.
What are the key properties of [3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium?
[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium has a molecular weight of 397.44 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium is sourced from PubChem (CID 144951706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).