5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid

C12H17N5O2 — CID 104538867

IUPAC5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid
SMILESCn1cncc1Cn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C12H17N5O2/c1-16-9-13-6-11(16)8-17-7-10(14-15-17)4-2-3-5-12(18)19/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyFQQISAAWEUKCAK-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.86
Rot. Bonds7

About 5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid

5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid (PubChem CID 104538867) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid
PubChem CID104538867
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid
SMILESCn1cncc1Cn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C12H17N5O2/c1-16-9-13-6-11(16)8-17-7-10(14-15-17)4-2-3-5-12(18)19/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyFQQISAAWEUKCAK-UHFFFAOYSA-N
XLogP0.86
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.86
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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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid (CID 104538867) is 5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid is Cn1cncc1Cn1cc(CCCCC(=O)O)nn1.
What is the InChIKey of 5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid?
The InChIKey is FQQISAAWEUKCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-16-9-13-6-11(16)8-17-7-10(14-15-17)4-2-3-5-12(18)19/h6-7,9H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid?
5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).