ethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate

C11H18FN3O2 — CID 103105220

IUPACethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCF)c1C(C)C
InChIInChI=1S/C11H18FN3O2/c1-4-17-11(16)9-10(8(2)3)15(14-13-9)7-5-6-12/h8H,4-7H2,1-3H3
InChIKeyVMWGZCWDZFKPSZ-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.94
Rot. Bonds6

About ethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate

ethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate (PubChem CID 103105220) has the molecular formula C11H18FN3O2 and a molecular weight of 243.28 g/mol. Its IUPAC name is ethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate
PubChem CID103105220
Molecular FormulaC11H18FN3O2
Molecular Weight243.28 g/mol
Exact Mass243.14
IUPAC Nameethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCF)c1C(C)C
InChIInChI=1S/C11H18FN3O2/c1-4-17-11(16)9-10(8(2)3)15(14-13-9)7-5-6-12/h8H,4-7H2,1-3H3
InChIKeyVMWGZCWDZFKPSZ-UHFFFAOYSA-N
XLogP1.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.94
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-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate (CID 103105220) is ethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(CCCF)c1C(C)C.
What is the InChIKey of ethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is VMWGZCWDZFKPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3O2/c1-4-17-11(16)9-10(8(2)3)15(14-13-9)7-5-6-12/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate?
ethyl 1-(3-fluoropropyl)-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 243.28 g/mol, XLogP of 1.94, 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-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103105220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).