2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H10N4O5S — CID 71554854

IUPAC2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C11H10N4O5S/c1-20-8-4-6(15(18)19)2-3-7(8)10-12-11(14-13-10)21-5-9(16)17/h2-4H,5H2,1H3,(H,16,17)(H,12,13,14)
InChIKeyGLLVUYABAPKZJJ-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.57
Rot. Bonds6

About 2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71554854) has the molecular formula C11H10N4O5S and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71554854
Molecular FormulaC11H10N4O5S
Molecular Weight310.29 g/mol
Exact Mass310.04
IUPAC Name2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C11H10N4O5S/c1-20-8-4-6(15(18)19)2-3-7(8)10-12-11(14-13-10)21-5-9(16)17/h2-4H,5H2,1H3,(H,16,17)(H,12,13,14)
InChIKeyGLLVUYABAPKZJJ-UHFFFAOYSA-N
XLogP1.57
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium
CID 123892103
5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48837560
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7398909
5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 104783357
1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610664
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
CID 158054791
5-(2-methoxy-4-nitrophenyl)-1H-pyrazol-3-amine
CID 113452627
2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60876015
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
CID 123275688
2-[[5-[2-hydroxy-5-(hydroxyamino)-3-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951841

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71554854) is 2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cc([N+](=O)[O-])ccc1-c1nc(SCC(=O)O)n[nH]1.
What is the InChIKey of 2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GLLVUYABAPKZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O5S/c1-20-8-4-6(15(18)19)2-3-7(8)10-12-11(14-13-10)21-5-9(16)17/h2-4H,5H2,1H3,(H,16,17)(H,12,13,14).
What are the key properties of 2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 310.29 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71554854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).