1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid

C9H11N5O3 — CID 116792178

IUPAC1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid
SMILESCn1cc(OCCn2cc(C(=O)O)nn2)cn1
InChIInChI=1S/C9H11N5O3/c1-13-5-7(4-10-13)17-3-2-14-6-8(9(15)16)11-12-14/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyQGAWRQSACBXIEL-UHFFFAOYSA-N
MW237.22 g/mol
LogP-0.21
Rot. Bonds5

About 1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid

1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid (PubChem CID 116792178) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid
PubChem CID116792178
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid
SMILESCn1cc(OCCn2cc(C(=O)O)nn2)cn1
InChIInChI=1S/C9H11N5O3/c1-13-5-7(4-10-13)17-3-2-14-6-8(9(15)16)11-12-14/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyQGAWRQSACBXIEL-UHFFFAOYSA-N
XLogP-0.21
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
CID 43369912
1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082468
1-[2-[3-(methoxymethyl)phenoxy]ethyl]triazole-4-carboxylic acid
CID 63984553
1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 43151029
1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid
CID 29082394
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
CID 112586978
1-[2-[2-(3-methoxypropoxy)ethoxy]ethyl]triazole-4-carboxylic acid
CID 103176665
1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
CID 65453712
1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082352
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid (CID 116792178) is 1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid is Cn1cc(OCCn2cc(C(=O)O)nn2)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid?
The InChIKey is QGAWRQSACBXIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-13-5-7(4-10-13)17-3-2-14-6-8(9(15)16)11-12-14/h4-6H,2-3H2,1H3,(H,15,16).
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid?
1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid has a molecular weight of 237.22 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 116792178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).