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

C9H12N6O3 — CID 103118767

IUPAC5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
SMILESCc1noc(Cn2nnc(C(=O)O)c2CCN)n1
InChIInChI=1S/C9H12N6O3/c1-5-11-7(18-13-5)4-15-6(2-3-10)8(9(16)17)12-14-15/h2-4,10H2,1H3,(H,16,17)
InChIKeyOFLSLHYHCCZBQZ-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.78
Rot. Bonds5

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

5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid (PubChem CID 103118767) has the molecular formula C9H12N6O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
PubChem CID103118767
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
SMILESCc1noc(Cn2nnc(C(=O)O)c2CCN)n1
InChIInChI=1S/C9H12N6O3/c1-5-11-7(18-13-5)4-15-6(2-3-10)8(9(16)17)12-14-15/h2-4,10H2,1H3,(H,16,17)
InChIKeyOFLSLHYHCCZBQZ-UHFFFAOYSA-N
XLogP-0.78
TPSA132.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2-aminoethyl)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 103119334
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-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 103118732
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62055959
5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid
CID 103119448
5-ethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62060124
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid
CID 103118866
methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 103118315
ethyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]tetrazole-5-carboxylate
CID 79317940
5-(2-aminoethyl)-1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 103119231
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid (CID 103118767) is 5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid is Cc1noc(Cn2nnc(C(=O)O)c2CCN)n1.
What is the InChIKey of 5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is OFLSLHYHCCZBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3/c1-5-11-7(18-13-5)4-15-6(2-3-10)8(9(16)17)12-14-15/h2-4,10H2,1H3,(H,16,17).
What are the key properties of 5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 252.23 g/mol, XLogP of -0.78, 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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103118767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).