2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C6H9FN4O2 — CID 80695630

IUPAC2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCCF)n1
InChIInChI=1S/C6H9FN4O2/c7-1-2-13-5(12)3-11-4-9-6(8)10-11/h4H,1-3H2,(H2,8,10)
InChIKeyJQNFLDAIYPILEQ-UHFFFAOYSA-N
MW188.16 g/mol
LogP-0.63
Rot. Bonds4

About 2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 80695630) has the molecular formula C6H9FN4O2 and a molecular weight of 188.16 g/mol. Its IUPAC name is 2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID80695630
Molecular FormulaC6H9FN4O2
Molecular Weight188.16 g/mol
Exact Mass188.07
IUPAC Name2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCCF)n1
InChIInChI=1S/C6H9FN4O2/c7-1-2-13-5(12)3-11-4-9-6(8)10-11/h4H,1-3H2,(H2,8,10)
InChIKeyJQNFLDAIYPILEQ-UHFFFAOYSA-N
XLogP-0.63
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 80695630) is 2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCCF)n1.
What is the InChIKey of 2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is JQNFLDAIYPILEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FN4O2/c7-1-2-13-5(12)3-11-4-9-6(8)10-11/h4H,1-3H2,(H2,8,10).
What are the key properties of 2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 188.16 g/mol, XLogP of -0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 80695630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).