ethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate

C7H10FN3O2 — CID 119053790

IUPACethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CF)nn1
InChIInChI=1S/C7H10FN3O2/c1-2-13-7(12)5-11-4-6(3-8)9-10-11/h4H,2-3,5H2,1H3
InChIKeyKASBVRJLDROKBE-UHFFFAOYSA-N
MW187.17 g/mol
LogP0.31
Rot. Bonds4

About ethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate

ethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate (PubChem CID 119053790) has the molecular formula C7H10FN3O2 and a molecular weight of 187.17 g/mol. Its IUPAC name is ethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate
PubChem CID119053790
Molecular FormulaC7H10FN3O2
Molecular Weight187.17 g/mol
Exact Mass187.08
IUPAC Nameethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CF)nn1
InChIInChI=1S/C7H10FN3O2/c1-2-13-7(12)5-11-4-6(3-8)9-10-11/h4H,2-3,5H2,1H3
InChIKeyKASBVRJLDROKBE-UHFFFAOYSA-N
XLogP0.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate (CID 119053790) is ethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate is CCOC(=O)Cn1cc(CF)nn1.
What is the InChIKey of ethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate?
The InChIKey is KASBVRJLDROKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O2/c1-2-13-7(12)5-11-4-6(3-8)9-10-11/h4H,2-3,5H2,1H3.
What are the key properties of ethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate?
ethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate has a molecular weight of 187.17 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(fluoromethyl)triazol-1-yl]acetate is sourced from PubChem (CID 119053790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).