1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid

C9H11N5O3 — CID 55030055

IUPAC1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ncon1
InChIInChI=1S/C9H11N5O3/c1-2-3-6-8(9(15)16)11-13-14(6)4-7-10-5-17-12-7/h5H,2-4H2,1H3,(H,15,16)
InChIKeyDHCVCUKFFBQJLQ-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.36
Rot. Bonds5

About 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid

1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid (PubChem CID 55030055) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid
PubChem CID55030055
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ncon1
InChIInChI=1S/C9H11N5O3/c1-2-3-6-8(9(15)16)11-13-14(6)4-7-10-5-17-12-7/h5H,2-4H2,1H3,(H,15,16)
InChIKeyDHCVCUKFFBQJLQ-UHFFFAOYSA-N
XLogP0.36
TPSA106.93 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 ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid (CID 55030055) is 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1Cc1ncon1.
What is the InChIKey of 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is DHCVCUKFFBQJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-2-3-6-8(9(15)16)11-13-14(6)4-7-10-5-17-12-7/h5H,2-4H2,1H3,(H,15,16).
What are the key properties of 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid?
1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 237.22 g/mol, XLogP of 0.36, 5 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-3-ylmethyl)-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 55030055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).