1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

C13H19N5O2 — CID 102645533

IUPAC1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1CCc1nccn1C
InChIInChI=1S/C13H19N5O2/c1-9(2)8-10-12(13(19)20)15-16-18(10)6-4-11-14-5-7-17(11)3/h5,7,9H,4,6,8H2,1-3H3,(H,19,20)
InChIKeyCDPFKJOAVITKDO-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.15
Rot. Bonds6

About 1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 102645533) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID102645533
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1CCc1nccn1C
InChIInChI=1S/C13H19N5O2/c1-9(2)8-10-12(13(19)20)15-16-18(10)6-4-11-14-5-7-17(11)3/h5,7,9H,4,6,8H2,1-3H3,(H,19,20)
InChIKeyCDPFKJOAVITKDO-UHFFFAOYSA-N
XLogP1.15
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid
CID 103118866
5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid
CID 102645727
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645594
1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645517
1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645623
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
5-methyl-1-[2-(1-methylimidazol-2-yl)ethyl]pyrazole-4-carboxylic acid
CID 114528404
1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645500
5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 102645761
1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid
CID 114531252
1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645581

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 102645533) is 1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is CC(C)Cc1c(C(=O)O)nnn1CCc1nccn1C.
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is CDPFKJOAVITKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-9(2)8-10-12(13(19)20)15-16-18(10)6-4-11-14-5-7-17(11)3/h5,7,9H,4,6,8H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 277.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).