5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid

C11H14N4O2S — CID 104538769

IUPAC5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(Cc2nccs2)nn1
InChIInChI=1S/C11H14N4O2S/c16-11(17)4-2-1-3-9-7-15(14-13-9)8-10-12-5-6-18-10/h5-7H,1-4,8H2,(H,16,17)
InChIKeyRPFHYTCVZFSOSS-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.58
Rot. Bonds7

About 5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid

5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid (PubChem CID 104538769) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid
PubChem CID104538769
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(Cc2nccs2)nn1
InChIInChI=1S/C11H14N4O2S/c16-11(17)4-2-1-3-9-7-15(14-13-9)8-10-12-5-6-18-10/h5-7H,1-4,8H2,(H,16,17)
InChIKeyRPFHYTCVZFSOSS-UHFFFAOYSA-N
XLogP1.58
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
5-[1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]pentanoic acid
CID 113424610
5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid
CID 104538704
5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid
CID 104538649
5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid
CID 104538867
5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
CID 104538857
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538896
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
5-[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 107309540

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid (CID 104538769) is 5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid is O=C(O)CCCCc1cn(Cc2nccs2)nn1.
What is the InChIKey of 5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid?
The InChIKey is RPFHYTCVZFSOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c16-11(17)4-2-1-3-9-7-15(14-13-9)8-10-12-5-6-18-10/h5-7H,1-4,8H2,(H,16,17).
What are the key properties of 5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid?
5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid has a molecular weight of 266.33 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).