1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid

C9H11N5O3 — CID 55029608

IUPAC1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCCc1nnc(Cn2nnc(C(=O)O)c2C)o1
InChIInChI=1S/C9H11N5O3/c1-3-6-10-11-7(17-6)4-14-5(2)8(9(15)16)12-13-14/h3-4H2,1-2H3,(H,15,16)
InChIKeyADVZHWMLPZKVSA-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.28
Rot. Bonds4

About 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid

1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 55029608) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
PubChem CID55029608
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCCc1nnc(Cn2nnc(C(=O)O)c2C)o1
InChIInChI=1S/C9H11N5O3/c1-3-6-10-11-7(17-6)4-14-5(2)8(9(15)16)12-13-14/h3-4H2,1-2H3,(H,15,16)
InChIKeyADVZHWMLPZKVSA-UHFFFAOYSA-N
XLogP0.28
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642887
1-[(5-Tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644518
5-(Difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 102644690
5-(Difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 102644750
Ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate
CID 102644970
Ethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate
CID 102645002
Ethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104674
1-[(5-Methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 113719802
Methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate
CID 67023037
1-[(5-Methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55029605
5-Ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 55029869
5-Methyl-1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]triazole-4-carboxylic acid
CID 55029872

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid (CID 55029608) is 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid is CCc1nnc(Cn2nnc(C(=O)O)c2C)o1.
What is the InChIKey of 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is ADVZHWMLPZKVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-3-6-10-11-7(17-6)4-14-5(2)8(9(15)16)12-13-14/h3-4H2,1-2H3,(H,15,16).
What are the key properties of 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 237.22 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 55029608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).