3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid

C12H14FN3O2 — CID 175854387

IUPAC3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid
SMILESCCn1nnc2c(F)c(CC(C)C(=O)O)ccc21
InChIInChI=1S/C12H14FN3O2/c1-3-16-9-5-4-8(6-7(2)12(17)18)10(13)11(9)14-15-16/h4-5,7H,3,6H2,1-2H3,(H,17,18)
InChIKeyXTRKLQTWZCHLAW-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.85
Rot. Bonds4

About 3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid

3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid (PubChem CID 175854387) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid
PubChem CID175854387
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid
SMILESCCn1nnc2c(F)c(CC(C)C(=O)O)ccc21
InChIInChI=1S/C12H14FN3O2/c1-3-16-9-5-4-8(6-7(2)12(17)18)10(13)11(9)14-15-16/h4-5,7H,3,6H2,1-2H3,(H,17,18)
InChIKeyXTRKLQTWZCHLAW-UHFFFAOYSA-N
XLogP1.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid (CID 175854387) is 3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid is CCn1nnc2c(F)c(CC(C)C(=O)O)ccc21.
What is the InChIKey of 3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid?
The InChIKey is XTRKLQTWZCHLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-3-16-9-5-4-8(6-7(2)12(17)18)10(13)11(9)14-15-16/h4-5,7H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid?
3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 175854387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).