5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid

C10H10F3N5O3 — CID 103115530

IUPAC5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CCOC(F)(F)F
InChIInChI=1S/C10H10F3N5O3/c1-17-5-14-4-6(17)8-7(9(19)20)15-16-18(8)2-3-21-10(11,12)13/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyGENKLAJVDWDYDN-UHFFFAOYSA-N
MW305.22 g/mol
LogP0.91
Rot. Bonds5

About 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid

5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 103115530) has the molecular formula C10H10F3N5O3 and a molecular weight of 305.22 g/mol. Its IUPAC name is 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
PubChem CID103115530
Molecular FormulaC10H10F3N5O3
Molecular Weight305.22 g/mol
Exact Mass305.07
IUPAC Name5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CCOC(F)(F)F
InChIInChI=1S/C10H10F3N5O3/c1-17-5-14-4-6(17)8-7(9(19)20)15-16-18(8)2-3-21-10(11,12)13/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyGENKLAJVDWDYDN-UHFFFAOYSA-N
XLogP0.91
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 50.91
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
5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 103115594
5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
CID 103115508
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
1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115502
1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115560
5-(3-methylimidazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103115581
ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
CID 103115844
ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103115903
1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642498
methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate
CID 103105737

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid (CID 103115530) is 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid is Cn1cncc1-c1c(C(=O)O)nnn1CCOC(F)(F)F.
What is the InChIKey of 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is GENKLAJVDWDYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O3/c1-17-5-14-4-6(17)8-7(9(19)20)15-16-18(8)2-3-21-10(11,12)13/h4-5H,2-3H2,1H3,(H,19,20).
What are the key properties of 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid?
5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 305.22 g/mol, XLogP of 0.91, 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-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103115530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).