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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Related Compounds

5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid
CID 104538867
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 107461079
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
CID 107460771
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid
CID 107460948
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid
CID 107460770
3-[1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107460628

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).