5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid

C12H17N5O3 — CID 104538649

IUPAC5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid
SMILESCCc1nnc(Cn2cc(CCCCC(=O)O)nn2)o1
InChIInChI=1S/C12H17N5O3/c1-2-10-14-15-11(20-10)8-17-7-9(13-16-17)5-3-4-6-12(18)19/h7H,2-6,8H2,1H3,(H,18,19)
InChIKeyLVKTWDSCNFQGJF-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.07
Rot. Bonds8

About 5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid

5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid (PubChem CID 104538649) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid
PubChem CID104538649
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid
SMILESCCc1nnc(Cn2cc(CCCCC(=O)O)nn2)o1
InChIInChI=1S/C12H17N5O3/c1-2-10-14-15-11(20-10)8-17-7-9(13-16-17)5-3-4-6-12(18)19/h7H,2-6,8H2,1H3,(H,18,19)
InChIKeyLVKTWDSCNFQGJF-UHFFFAOYSA-N
XLogP1.07
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]propan-1-ol
CID 113374523
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]pentanoic acid
CID 113424610
5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid
CID 104538828
5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid
CID 104538867
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
4-(5-ethyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 60911431
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid
CID 104538769
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid (CID 104538649) is 5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid is CCc1nnc(Cn2cc(CCCCC(=O)O)nn2)o1.
What is the InChIKey of 5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid?
The InChIKey is LVKTWDSCNFQGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-2-10-14-15-11(20-10)8-17-7-9(13-16-17)5-3-4-6-12(18)19/h7H,2-6,8H2,1H3,(H,18,19).
What are the key properties of 5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid?
5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid has a molecular weight of 279.30 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).