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

C9H11N5O3 — CID 55029869

IUPAC5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1nnc(C)o1
InChIInChI=1S/C9H11N5O3/c1-3-6-8(9(15)16)12-13-14(6)4-7-11-10-5(2)17-7/h3-4H2,1-2H3,(H,15,16)
InChIKeyHAFLEAHVUSJSDI-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.28
Rot. Bonds4

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

5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 55029869) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID55029869
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1nnc(C)o1
InChIInChI=1S/C9H11N5O3/c1-3-6-8(9(15)16)12-13-14(6)4-7-11-10-5(2)17-7/h3-4H2,1-2H3,(H,15,16)
InChIKeyHAFLEAHVUSJSDI-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
1-[(5-Methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 113719802
1-[(5-Methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55029605
1-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 55029608
5-Cyclopropyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 55029745
1-[(5-Tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62053700
5-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 62054565
1-[(5-Tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62055423
1-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62055596

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid (CID 55029869) is 5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1Cc1nnc(C)o1.
What is the InChIKey of 5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is HAFLEAHVUSJSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-3-6-8(9(15)16)12-13-14(6)4-7-11-10-5(2)17-7/h3-4H2,1-2H3,(H,15,16).
What are the key properties of 5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-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 5-ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55029869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).