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

C12H13N4O5S+ — CID 123892103

IUPAC[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium
SMILESCOc1cc([N+](=O)OC)ccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C12H12N4O5S/c1-20-9-5-7(16(19)21-2)3-4-8(9)11-13-12(15-14-11)22-6-10(17)18/h3-5H,6H2,1-2H3,(H-,13,14,15,17,18,19)/p+1
InChIKeyHFUVMVWXKHLQCR-UHFFFAOYSA-O
MW325.33 g/mol
LogP1.63
Rot. Bonds7

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

[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium (PubChem CID 123892103) has the molecular formula C12H13N4O5S+ and a molecular weight of 325.33 g/mol. Its IUPAC name is [4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium
PubChem CID123892103
Molecular FormulaC12H13N4O5S+
Molecular Weight325.33 g/mol
Exact Mass325.06
IUPAC Name[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium
SMILESCOc1cc([N+](=O)OC)ccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C12H12N4O5S/c1-20-9-5-7(16(19)21-2)3-4-8(9)11-13-12(15-14-11)22-6-10(17)18/h3-5H,6H2,1-2H3,(H-,13,14,15,17,18,19)/p+1
InChIKeyHFUVMVWXKHLQCR-UHFFFAOYSA-O
XLogP1.63
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554854
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951841
2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid
CID 71554787
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 48837777
2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123258149
2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 138524976
[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
1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610664
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 48838086
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7398909

Frequently Asked Questions

What is the IUPAC name of [4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium?
The IUPAC name of [4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium (CID 123892103) is [4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium.
What is the SMILES notation for [4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium?
The canonical SMILES for [4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium is COc1cc([N+](=O)OC)ccc1-c1nc(SCC(=O)O)n[nH]1.
What is the InChIKey of [4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium?
The InChIKey is HFUVMVWXKHLQCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N4O5S/c1-20-9-5-7(16(19)21-2)3-4-8(9)11-13-12(15-14-11)22-6-10(17)18/h3-5H,6H2,1-2H3,(H-,13,14,15,17,18,19)/p+1.
What are the key properties of [4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium?
[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium has a molecular weight of 325.33 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium is sourced from PubChem (CID 123892103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).