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

C12H18N6O3 — CID 103118732

IUPAC5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
SMILESCCCCc1noc(Cn2nnc(C(=O)O)c2CCN)n1
InChIInChI=1S/C12H18N6O3/c1-2-3-4-9-14-10(21-16-9)7-18-8(5-6-13)11(12(19)20)15-17-18/h2-7,13H2,1H3,(H,19,20)
InChIKeyVPUODYYUPVZCDO-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.25
Rot. Bonds8

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

5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid (PubChem CID 103118732) has the molecular formula C12H18N6O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
PubChem CID103118732
Molecular FormulaC12H18N6O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Name5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
SMILESCCCCc1noc(Cn2nnc(C(=O)O)c2CCN)n1
InChIInChI=1S/C12H18N6O3/c1-2-3-4-9-14-10(21-16-9)7-18-8(5-6-13)11(12(19)20)15-17-18/h2-7,13H2,1H3,(H,19,20)
InChIKeyVPUODYYUPVZCDO-UHFFFAOYSA-N
XLogP0.25
TPSA132.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.25
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
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62055959
5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 103118767
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-decyltriazole-4-carboxylic acid
CID 103119120
5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid
CID 103119448
2-(3-butyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 79002327
5-ethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62060124
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784953
5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid
CID 102643203

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid (CID 103118732) is 5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid is CCCCc1noc(Cn2nnc(C(=O)O)c2CCN)n1.
What is the InChIKey of 5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is VPUODYYUPVZCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O3/c1-2-3-4-9-14-10(21-16-9)7-18-8(5-6-13)11(12(19)20)15-17-18/h2-7,13H2,1H3,(H,19,20).
What are the key properties of 5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 0.25, 8 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-butyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103118732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).