1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid

C8H12FN3O2 — CID 80693836

IUPAC1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CCF
InChIInChI=1S/C8H12FN3O2/c1-5(2)7-6(8(13)14)10-11-12(7)4-3-9/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyPWUPCTPAFSEDSI-UHFFFAOYSA-N
MW201.20 g/mol
LogP1.07
Rot. Bonds4

About 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 80693836) has the molecular formula C8H12FN3O2 and a molecular weight of 201.20 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID80693836
Molecular FormulaC8H12FN3O2
Molecular Weight201.20 g/mol
Exact Mass201.09
IUPAC Name1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CCF
InChIInChI=1S/C8H12FN3O2/c1-5(2)7-6(8(13)14)10-11-12(7)4-3-9/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyPWUPCTPAFSEDSI-UHFFFAOYSA-N
XLogP1.07
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 80693836) is 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1CCF.
What is the InChIKey of 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is PWUPCTPAFSEDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O2/c1-5(2)7-6(8(13)14)10-11-12(7)4-3-9/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 201.20 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 80693836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).