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

C8H10N6O3 — CID 103119448

IUPAC5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid
SMILESNCCc1c(C(=O)O)nnn1Cc1ncon1
InChIInChI=1S/C8H10N6O3/c9-2-1-5-7(8(15)16)11-13-14(5)3-6-10-4-17-12-6/h4H,1-3,9H2,(H,15,16)
InChIKeyBDRVGWDTBRDMIT-UHFFFAOYSA-N
MW238.21 g/mol
LogP-1.09
Rot. Bonds5

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

5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid (PubChem CID 103119448) has the molecular formula C8H10N6O3 and a molecular weight of 238.21 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid
PubChem CID103119448
Molecular FormulaC8H10N6O3
Molecular Weight238.21 g/mol
Exact Mass238.08
IUPAC Name5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid
SMILESNCCc1c(C(=O)O)nnn1Cc1ncon1
InChIInChI=1S/C8H10N6O3/c9-2-1-5-7(8(15)16)11-13-14(5)3-6-10-4-17-12-6/h4H,1-3,9H2,(H,15,16)
InChIKeyBDRVGWDTBRDMIT-UHFFFAOYSA-N
XLogP-1.09
TPSA132.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103106248
5-(2-aminoethyl)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 103119334
5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 103118767
5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid
CID 103118866
5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 103118732
5-(2-aminoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103119176
5-(2-aminoethyl)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 103119280
5-(2-aminoethyl)-1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 103119231
5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118885
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118845
1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid
CID 106402454

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid (CID 103119448) is 5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid is NCCc1c(C(=O)O)nnn1Cc1ncon1.
What is the InChIKey of 5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is BDRVGWDTBRDMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O3/c9-2-1-5-7(8(15)16)11-13-14(5)3-6-10-4-17-12-6/h4H,1-3,9H2,(H,15,16).
What are the key properties of 5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 238.21 g/mol, XLogP of -1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103119448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).