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

C10H13N5O2 — CID 107461013

IUPAC3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid
SMILESCn1cncc1Cn1cc(CCC(=O)O)nn1
InChIInChI=1S/C10H13N5O2/c1-14-7-11-4-9(14)6-15-5-8(12-13-15)2-3-10(16)17/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeyPUTUNULASOKMMG-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.08
Rot. Bonds5

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

3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107461013) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid
PubChem CID107461013
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid
SMILESCn1cncc1Cn1cc(CCC(=O)O)nn1
InChIInChI=1S/C10H13N5O2/c1-14-7-11-4-9(14)6-15-5-8(12-13-15)2-3-10(16)17/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeyPUTUNULASOKMMG-UHFFFAOYSA-N
XLogP0.08
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid (CID 107461013) is 3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid is Cn1cncc1Cn1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is PUTUNULASOKMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-14-7-11-4-9(14)6-15-5-8(12-13-15)2-3-10(16)17/h4-5,7H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 235.25 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107461013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).