ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate

C14H16FN3O2 — CID 103104588

IUPACethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCF)c1-c1ccccc1
InChIInChI=1S/C14H16FN3O2/c1-2-20-14(19)12-13(11-7-4-3-5-8-11)18(17-16-12)10-6-9-15/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyRZIHTZWDBPXQGA-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.48
Rot. Bonds6

About ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate

ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate (PubChem CID 103104588) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
PubChem CID103104588
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Nameethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCF)c1-c1ccccc1
InChIInChI=1S/C14H16FN3O2/c1-2-20-14(19)12-13(11-7-4-3-5-8-11)18(17-16-12)10-6-9-15/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyRZIHTZWDBPXQGA-UHFFFAOYSA-N
XLogP2.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate (CID 103104588) is ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate is CCOC(=O)c1nnn(CCCF)c1-c1ccccc1.
What is the InChIKey of ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate?
The InChIKey is RZIHTZWDBPXQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-2-20-14(19)12-13(11-7-4-3-5-8-11)18(17-16-12)10-6-9-15/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate?
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate is sourced from PubChem (CID 103104588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).