methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C11H10N4O5S — CID 3377016

IUPACmethyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1n[nH]c(-c2ccc(O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H10N4O5S/c1-20-9(17)5-21-11-12-10(13-14-11)6-2-3-8(16)7(4-6)15(18)19/h2-4,16H,5H2,1H3,(H,12,13,14)
InChIKeyWIZYWMQIOGOGTQ-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.35
Rot. Bonds5

About methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3377016) has the molecular formula C11H10N4O5S and a molecular weight of 310.29 g/mol. Its IUPAC name is methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3377016
Molecular FormulaC11H10N4O5S
Molecular Weight310.29 g/mol
Exact Mass310.04
IUPAC Namemethyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1n[nH]c(-c2ccc(O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H10N4O5S/c1-20-9(17)5-21-11-12-10(13-14-11)6-2-3-8(16)7(4-6)15(18)19/h2-4,16H,5H2,1H3,(H,12,13,14)
InChIKeyWIZYWMQIOGOGTQ-UHFFFAOYSA-N
XLogP1.35
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-2-nitro-phenol
CID 827898
2-[[5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342246
2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71555604
2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136494174
2-[[5-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554721
2-[[5-(4-hydroxy-3-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136271329
2-[[5-(2-hydroxy-5-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136494179
2-[[5-(2-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136494182
3-ethyl-5-[(4-methoxy-3-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 799711
4-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136260902
2-nitro-4-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136260935
4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-nitrophenol
CID 136261008

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3377016) is methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1n[nH]c(-c2ccc(O)c([N+](=O)[O-])c2)n1.
What is the InChIKey of methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is WIZYWMQIOGOGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O5S/c1-20-9(17)5-21-11-12-10(13-14-11)6-2-3-8(16)7(4-6)15(18)19/h2-4,16H,5H2,1H3,(H,12,13,14).
What are the key properties of methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 310.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3377016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).