ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate

C9H12FN3O3S — CID 79356690

IUPACethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H12FN3O3S/c1-2-16-7(14)6(10)17-9-12-11-8(15)13(9)5-3-4-5/h5-6H,2-4H2,1H3,(H,11,15)
InChIKeyRYPCYYZRTNXMRR-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.86
Rot. Bonds5

About ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate

ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate (PubChem CID 79356690) has the molecular formula C9H12FN3O3S and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate
PubChem CID79356690
Molecular FormulaC9H12FN3O3S
Molecular Weight261.28 g/mol
Exact Mass261.06
IUPAC Nameethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H12FN3O3S/c1-2-16-7(14)6(10)17-9-12-11-8(15)13(9)5-3-4-5/h5-6H,2-4H2,1H3,(H,11,15)
InChIKeyRYPCYYZRTNXMRR-UHFFFAOYSA-N
XLogP0.86
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate (CID 79356690) is ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate is CCOC(=O)C(F)Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate?
The InChIKey is RYPCYYZRTNXMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O3S/c1-2-16-7(14)6(10)17-9-12-11-8(15)13(9)5-3-4-5/h5-6H,2-4H2,1H3,(H,11,15).
What are the key properties of ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate?
ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate has a molecular weight of 261.28 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate is sourced from PubChem (CID 79356690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).