ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid

C7H10F3N3O2 — CID 157031198

IUPACethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC.O=C(O)c1ncnn1CC(F)(F)F
InChIInChI=1S/C5H4F3N3O2.C2H6/c6-5(7,8)1-11-3(4(12)13)9-2-10-11;1-2/h2H,1H2,(H,12,13);1-2H3
InChIKeyXRKBUXNAFIRWKI-UHFFFAOYSA-N
MW225.17 g/mol
LogP1.56
Rot. Bonds2

About ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid

ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 157031198) has the molecular formula C7H10F3N3O2 and a molecular weight of 225.17 g/mol. Its IUPAC name is ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Nameethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID157031198
Molecular FormulaC7H10F3N3O2
Molecular Weight225.17 g/mol
Exact Mass225.07
IUPAC Nameethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC.O=C(O)c1ncnn1CC(F)(F)F
InChIInChI=1S/C5H4F3N3O2.C2H6/c6-5(7,8)1-11-3(4(12)13)9-2-10-11;1-2/h2H,1H2,(H,12,13);1-2H3
InChIKeyXRKBUXNAFIRWKI-UHFFFAOYSA-N
XLogP1.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 21981802
sodium 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 126809423
4-Methyl-4H-1,2,4-triazole-3-carboxylic acid
CID 54512152
2-(3-cyano-1H-1,2,4-triazol-1-yl)acetic acid
CID 60710203
2-(dimethyl-1H-1,2,4-triazol-1-yl)acetic acid hydrochloride
CID 67010170
methyl 1-(2-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 78955701
1-ethyl-1H-1,2,4-triazole-3-carboxylic acid
CID 83815140
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]acetic acid
CID 84034029
lithium 1-(propan-2-yl)-1H-1,2,4-triazole-5-carboxylate
CID 86812416
1-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
CID 119031458
lithium 1-ethyl-1H-1,2,4-triazole-5-carboxylate
CID 138040722
lithium(1+) 3-(difluoromethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 169162817

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid (CID 157031198) is ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid is CC.O=C(O)c1ncnn1CC(F)(F)F.
What is the InChIKey of ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is XRKBUXNAFIRWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2.C2H6/c6-5(7,8)1-11-3(4(12)13)9-2-10-11;1-2/h2H,1H2,(H,12,13);1-2H3.
What are the key properties of ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid?
ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 225.17 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 157031198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).