5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid

C13H18N6O2 — CID 103115594

IUPAC5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CCN1CCCC1
InChIInChI=1S/C13H18N6O2/c1-17-9-14-8-10(17)12-11(13(20)21)15-16-19(12)7-6-18-4-2-3-5-18/h8-9H,2-7H2,1H3,(H,20,21)
InChIKeyITXCHWHDAACJGG-UHFFFAOYSA-N
MW290.33 g/mol
LogP0.47
Rot. Bonds5

About 5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid

5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid (PubChem CID 103115594) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
PubChem CID103115594
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CCN1CCCC1
InChIInChI=1S/C13H18N6O2/c1-17-9-14-8-10(17)12-11(13(20)21)15-16-19(12)7-6-18-4-2-3-5-18/h8-9H,2-7H2,1H3,(H,20,21)
InChIKeyITXCHWHDAACJGG-UHFFFAOYSA-N
XLogP0.47
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-hydroxy-3-methylbutyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115550
1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115560
5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
CID 103115530
1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115602
5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052673
5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
CID 103115508
1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115502
5-(3-methylimidazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103115581
5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylic acid
CID 62054566
ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
CID 103115844
5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
CID 82211172
1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642498

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid (CID 103115594) is 5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid is Cn1cncc1-c1c(C(=O)O)nnn1CCN1CCCC1.
What is the InChIKey of 5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
The InChIKey is ITXCHWHDAACJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-17-9-14-8-10(17)12-11(13(20)21)15-16-19(12)7-6-18-4-2-3-5-18/h8-9H,2-7H2,1H3,(H,20,21).
What are the key properties of 5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid has a molecular weight of 290.33 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).