5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid

C10H10F3N5O3 — CID 103115528

IUPAC5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CC(O)C(F)(F)F
InChIInChI=1S/C10H10F3N5O3/c1-17-4-14-2-5(17)8-7(9(20)21)15-16-18(8)3-6(19)10(11,12)13/h2,4,6,19H,3H2,1H3,(H,20,21)
InChIKeyOWLXICGCXIANNB-UHFFFAOYSA-N
MW305.22 g/mol
LogP0.30
Rot. Bonds4

About 5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid

5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid (PubChem CID 103115528) has the molecular formula C10H10F3N5O3 and a molecular weight of 305.22 g/mol. Its IUPAC name is 5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
PubChem CID103115528
Molecular FormulaC10H10F3N5O3
Molecular Weight305.22 g/mol
Exact Mass305.07
IUPAC Name5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CC(O)C(F)(F)F
InChIInChI=1S/C10H10F3N5O3/c1-17-4-14-2-5(17)8-7(9(20)21)15-16-18(8)3-6(19)10(11,12)13/h2,4,6,19H,3H2,1H3,(H,20,21)
InChIKeyOWLXICGCXIANNB-UHFFFAOYSA-N
XLogP0.30
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-Fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115511
5-(3-Methylimidazol-4-yl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 103115529
5-(3-Methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
CID 103115530
5-(3-Methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 103115553
5-(3-Methylimidazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid
CID 103115587
1-(2,2-Difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115599
1-(2-Fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115631
Ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103115640
Ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate
CID 103115709
Ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103115903
Ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103116017
5-(3-Methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 113777251

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid (CID 103115528) is 5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid is Cn1cncc1-c1c(C(=O)O)nnn1CC(O)C(F)(F)F.
What is the InChIKey of 5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid?
The InChIKey is OWLXICGCXIANNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O3/c1-17-4-14-2-5(17)8-7(9(20)21)15-16-18(8)3-6(19)10(11,12)13/h2,4,6,19H,3H2,1H3,(H,20,21).
What are the key properties of 5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid?
5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid has a molecular weight of 305.22 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).