[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium

C21H18N5O5S+ — CID 123834787

IUPAC[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cc(-c2nc(SCC(=O)O)n[nH]2)cc(-c2c(-c3ccccc3)noc2C)c1
InChIInChI=1S/C21H17N5O5S/c1-12-18(19(25-31-12)13-6-4-3-5-7-13)14-8-15(10-16(9-14)26(29)30-2)20-22-21(24-23-20)32-11-17(27)28/h3-10H,11H2,1-2H3,(H-,22,23,24,27,28)/p+1
InChIKeyFNWQHLKNUIPCAA-UHFFFAOYSA-O
MW452.47 g/mol
LogP4.25
Rot. Bonds8

About [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium

[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium (PubChem CID 123834787) has the molecular formula C21H18N5O5S+ and a molecular weight of 452.47 g/mol. Its IUPAC name is [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium
PubChem CID123834787
Molecular FormulaC21H18N5O5S+
Molecular Weight452.47 g/mol
Exact Mass452.10
IUPAC Name[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cc(-c2nc(SCC(=O)O)n[nH]2)cc(-c2c(-c3ccccc3)noc2C)c1
InChIInChI=1S/C21H17N5O5S/c1-12-18(19(25-31-12)13-6-4-3-5-7-13)14-8-15(10-16(9-14)26(29)30-2)20-22-21(24-23-20)32-11-17(27)28/h3-10H,11H2,1-2H3,(H-,22,23,24,27,28)/p+1
InChIKeyFNWQHLKNUIPCAA-UHFFFAOYSA-O
XLogP4.25
TPSA134.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[[5-[3-(hydroxyamino)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951598
1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 159203803
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium
CID 123892103
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478280
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123258149
2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478276
4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzoic acid
CID 58833412
2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753288
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232

Frequently Asked Questions

What is the IUPAC name of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium?
The IUPAC name of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium (CID 123834787) is [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium.
What is the SMILES notation for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium?
The canonical SMILES for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium is CO[N+](=O)c1cc(-c2nc(SCC(=O)O)n[nH]2)cc(-c2c(-c3ccccc3)noc2C)c1.
What is the InChIKey of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium?
The InChIKey is FNWQHLKNUIPCAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17N5O5S/c1-12-18(19(25-31-12)13-6-4-3-5-7-13)14-8-15(10-16(9-14)26(29)30-2)20-22-21(24-23-20)32-11-17(27)28/h3-10H,11H2,1-2H3,(H-,22,23,24,27,28)/p+1.
What are the key properties of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium?
[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium has a molecular weight of 452.47 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 123834787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).