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

C11H10FN3O2 — CID 151800885

IUPAC3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid
SMILESCCn1nnc2c(F)c(C=CC(=O)O)ccc21
InChIInChI=1S/C11H10FN3O2/c1-2-15-8-5-3-7(4-6-9(16)17)10(12)11(8)13-14-15/h3-6H,2H2,1H3,(H,16,17)
InChIKeyRYOZDXQQZZDPIE-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.69
Rot. Bonds3

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

3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid (PubChem CID 151800885) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid
PubChem CID151800885
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid
SMILESCCn1nnc2c(F)c(C=CC(=O)O)ccc21
InChIInChI=1S/C11H10FN3O2/c1-2-15-8-5-3-7(4-6-9(16)17)10(12)11(8)13-14-15/h3-6H,2H2,1H3,(H,16,17)
InChIKeyRYOZDXQQZZDPIE-UHFFFAOYSA-N
XLogP1.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid (CID 151800885) is 3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid is CCn1nnc2c(F)c(C=CC(=O)O)ccc21.
What is the InChIKey of 3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid?
The InChIKey is RYOZDXQQZZDPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-2-15-8-5-3-7(4-6-9(16)17)10(12)11(8)13-14-15/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of 3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid?
3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoic acid has a molecular weight of 235.22 g/mol, XLogP of 1.69, 3 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)prop-2-enoic acid is sourced from PubChem (CID 151800885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).