5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid

C8H10F3N3O3S — CID 102643328

IUPAC5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CCSC(F)(F)F
InChIInChI=1S/C8H10F3N3O3S/c1-17-4-5-6(7(15)16)12-13-14(5)2-3-18-8(9,10)11/h2-4H2,1H3,(H,15,16)
InChIKeyMPOFGHBAWBGSAN-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.38
Rot. Bonds6

About 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid

5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid (PubChem CID 102643328) has the molecular formula C8H10F3N3O3S and a molecular weight of 285.25 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
PubChem CID102643328
Molecular FormulaC8H10F3N3O3S
Molecular Weight285.25 g/mol
Exact Mass285.04
IUPAC Name5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CCSC(F)(F)F
InChIInChI=1S/C8H10F3N3O3S/c1-17-4-5-6(7(15)16)12-13-14(5)2-3-18-8(9,10)11/h2-4H2,1H3,(H,15,16)
InChIKeyMPOFGHBAWBGSAN-UHFFFAOYSA-N
XLogP1.38
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid (CID 102643328) is 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1CCSC(F)(F)F.
What is the InChIKey of 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is MPOFGHBAWBGSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O3S/c1-17-4-5-6(7(15)16)12-13-14(5)2-3-18-8(9,10)11/h2-4H2,1H3,(H,15,16).
What are the key properties of 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 285.25 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102643328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).