ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid

C24H20N6O6 — CID 156642210

IUPACethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid
SMILESC#Cc1ccc(Oc2nn[nH]c2C(=O)O)cc1.C#Cc1cccc(Oc2nn[nH]c2C(=O)O)c1.CC
InChIInChI=1S/2C11H7N3O3.C2H6/c1-2-7-3-5-8(6-4-7)17-10-9(11(15)16)12-14-13-10;1-2-7-4-3-5-8(6-7)17-10-9(11(15)16)12-14-13-10;1-2/h2*1,3-6H,(H,15,16)(H,12,13,14);1-2H3
InChIKeyJEYQKHRGZPVDJQ-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.58
Rot. Bonds6

About ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid

ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid (PubChem CID 156642210) has the molecular formula C24H20N6O6 and a molecular weight of 488.46 g/mol. Its IUPAC name is ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Nameethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid
PubChem CID156642210
Molecular FormulaC24H20N6O6
Molecular Weight488.46 g/mol
Exact Mass488.14
IUPAC Nameethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid
SMILESC#Cc1ccc(Oc2nn[nH]c2C(=O)O)cc1.C#Cc1cccc(Oc2nn[nH]c2C(=O)O)c1.CC
InChIInChI=1S/2C11H7N3O3.C2H6/c1-2-7-3-5-8(6-4-7)17-10-9(11(15)16)12-14-13-10;1-2-7-4-3-5-8(6-7)17-10-9(11(15)16)12-14-13-10;1-2/h2*1,3-6H,(H,15,16)(H,12,13,14);1-2H3
InChIKeyJEYQKHRGZPVDJQ-UHFFFAOYSA-N
XLogP3.58
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid
CID 137067793
4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
CID 146742138
4-[3-(2-piperidin-4-ylsulfanylethynyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 156642235
4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139449248
4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid
CID 155250545
4-(3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid
CID 149318678
4-[4-(2-fluorophenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139435009
4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 157091880
4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid
CID 153390835
4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139435034
1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene
CID 20521209

Frequently Asked Questions

What is the IUPAC name of ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid?
The IUPAC name of ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid (CID 156642210) is ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid.
What is the SMILES notation for ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid?
The canonical SMILES for ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid is C#Cc1ccc(Oc2nn[nH]c2C(=O)O)cc1.C#Cc1cccc(Oc2nn[nH]c2C(=O)O)c1.CC.
What is the InChIKey of ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid?
The InChIKey is JEYQKHRGZPVDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H7N3O3.C2H6/c1-2-7-3-5-8(6-4-7)17-10-9(11(15)16)12-14-13-10;1-2-7-4-3-5-8(6-7)17-10-9(11(15)16)12-14-13-10;1-2/h2*1,3-6H,(H,15,16)(H,12,13,14);1-2H3.
What are the key properties of ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid?
ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid has a molecular weight of 488.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 156642210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).