1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid

C9H11N5O3 — CID 55134616

IUPAC1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1ncno1
InChIInChI=1S/C9H11N5O3/c1-5(2)8-7(9(15)16)12-13-14(8)3-6-10-4-11-17-6/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyBCXKXQRESXSHHV-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.53
Rot. Bonds4

About 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 55134616) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID55134616
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1ncno1
InChIInChI=1S/C9H11N5O3/c1-5(2)8-7(9(15)16)12-13-14(8)3-6-10-4-11-17-6/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyBCXKXQRESXSHHV-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 55134616) is 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1Cc1ncno1.
What is the InChIKey of 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is BCXKXQRESXSHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-5(2)8-7(9(15)16)12-13-14(8)3-6-10-4-11-17-6/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 237.22 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 55134616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).