ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate

C9H15FN4O2S — CID 79357249

IUPACethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1nnc(N)n1C(C)C
InChIInChI=1S/C9H15FN4O2S/c1-4-16-7(15)6(10)17-9-13-12-8(11)14(9)5(2)3/h5-6H,4H2,1-3H3,(H2,11,12)
InChIKeyFQZDLLLTPRCCPT-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.39
Rot. Bonds5

About ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate

ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate (PubChem CID 79357249) has the molecular formula C9H15FN4O2S and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate
PubChem CID79357249
Molecular FormulaC9H15FN4O2S
Molecular Weight262.31 g/mol
Exact Mass262.09
IUPAC Nameethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1nnc(N)n1C(C)C
InChIInChI=1S/C9H15FN4O2S/c1-4-16-7(15)6(10)17-9-13-12-8(11)14(9)5(2)3/h5-6H,4H2,1-3H3,(H2,11,12)
InChIKeyFQZDLLLTPRCCPT-UHFFFAOYSA-N
XLogP1.39
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate (CID 79357249) is ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate is CCOC(=O)C(F)Sc1nnc(N)n1C(C)C.
What is the InChIKey of ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate?
The InChIKey is FQZDLLLTPRCCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN4O2S/c1-4-16-7(15)6(10)17-9-13-12-8(11)14(9)5(2)3/h5-6H,4H2,1-3H3,(H2,11,12).
What are the key properties of ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate?
ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate has a molecular weight of 262.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate is sourced from PubChem (CID 79357249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).