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

C13H22FN3O2 — CID 114280349

IUPACethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCCCF)c1C(C)C
InChIInChI=1S/C13H22FN3O2/c1-4-19-13(18)11-12(10(2)3)17(16-15-11)9-7-5-6-8-14/h10H,4-9H2,1-3H3
InChIKeyJWSRMEUNUIGMGO-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.72
Rot. Bonds8

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

ethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate (PubChem CID 114280349) has the molecular formula C13H22FN3O2 and a molecular weight of 271.34 g/mol. Its IUPAC name is ethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate
PubChem CID114280349
Molecular FormulaC13H22FN3O2
Molecular Weight271.34 g/mol
Exact Mass271.17
IUPAC Nameethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCCCF)c1C(C)C
InChIInChI=1S/C13H22FN3O2/c1-4-19-13(18)11-12(10(2)3)17(16-15-11)9-7-5-6-8-14/h10H,4-9H2,1-3H3
InChIKeyJWSRMEUNUIGMGO-UHFFFAOYSA-N
XLogP2.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate (CID 114280349) is ethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(CCCCCF)c1C(C)C.
What is the InChIKey of ethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is JWSRMEUNUIGMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O2/c1-4-19-13(18)11-12(10(2)3)17(16-15-11)9-7-5-6-8-14/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate?
ethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-fluoropentyl)-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 114280349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).