ethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate

C10H16FN3O2 — CID 103105404

IUPACethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCF)c1C(C)C
InChIInChI=1S/C10H16FN3O2/c1-4-16-10(15)8-9(7(2)3)14(6-5-11)13-12-8/h7H,4-6H2,1-3H3
InChIKeyQCPCGGWEQVGEDT-UHFFFAOYSA-N
MW229.25 g/mol
LogP1.55
Rot. Bonds5

About ethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate

ethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate (PubChem CID 103105404) has the molecular formula C10H16FN3O2 and a molecular weight of 229.25 g/mol. Its IUPAC name is ethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate
PubChem CID103105404
Molecular FormulaC10H16FN3O2
Molecular Weight229.25 g/mol
Exact Mass229.12
IUPAC Nameethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCF)c1C(C)C
InChIInChI=1S/C10H16FN3O2/c1-4-16-10(15)8-9(7(2)3)14(6-5-11)13-12-8/h7H,4-6H2,1-3H3
InChIKeyQCPCGGWEQVGEDT-UHFFFAOYSA-N
XLogP1.55
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate (CID 103105404) is ethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(CCF)c1C(C)C.
What is the InChIKey of ethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is QCPCGGWEQVGEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN3O2/c1-4-16-10(15)8-9(7(2)3)14(6-5-11)13-12-8/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate?
ethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 229.25 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluoroethyl)-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103105404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).