2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid

C10H13N5O2 — CID 107461840

IUPAC2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(CCCn2ccnc2)nn1
InChIInChI=1S/C10H13N5O2/c16-10(17)6-9-7-15(13-12-9)4-1-3-14-5-2-11-8-14/h2,5,7-8H,1,3-4,6H2,(H,16,17)
InChIKeyUMTASMGHUIPEPL-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.19
Rot. Bonds6

About 2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid

2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid (PubChem CID 107461840) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid
PubChem CID107461840
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(CCCn2ccnc2)nn1
InChIInChI=1S/C10H13N5O2/c16-10(17)6-9-7-15(13-12-9)4-1-3-14-5-2-11-8-14/h2,5,7-8H,1,3-4,6H2,(H,16,17)
InChIKeyUMTASMGHUIPEPL-UHFFFAOYSA-N
XLogP0.19
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-imidazol-1-ylpropyl)triazol-4-yl]methanamine
CID 62055653
2-[1-(3-fluoropropyl)triazol-4-yl]acetic acid
CID 107461782
2-amino-N-[[1-(3-imidazol-1-ylpropyl)triazol-4-yl]methyl]acetamide
CID 114778822
2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
CID 107461829
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate
CID 104601011
2-amino-3-[1-(2-imidazol-1-ylethyl)triazol-4-yl]propanoic acid
CID 116735014
2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid
CID 107461478
2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
CID 107461296
3-[4-[(2-imidazol-1-ylethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268182
2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461319
1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid
CID 103247747

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid (CID 107461840) is 2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid is O=C(O)Cc1cn(CCCn2ccnc2)nn1.
What is the InChIKey of 2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid?
The InChIKey is UMTASMGHUIPEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c16-10(17)6-9-7-15(13-12-9)4-1-3-14-5-2-11-8-14/h2,5,7-8H,1,3-4,6H2,(H,16,17).
What are the key properties of 2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid?
2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid has a molecular weight of 235.25 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).