ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C13H13FN4O3S — CID 3730313

IUPACethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN4O3S/c1-2-21-10(19)7-22-13-16-12(17-18-13)15-11(20)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17,18,20)
InChIKeyXSOYOULBWYMABG-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.85
Rot. Bonds6

About ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3730313) has the molecular formula C13H13FN4O3S and a molecular weight of 324.34 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3730313
Molecular FormulaC13H13FN4O3S
Molecular Weight324.34 g/mol
Exact Mass324.07
IUPAC Nameethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN4O3S/c1-2-21-10(19)7-22-13-16-12(17-18-13)15-11(20)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17,18,20)
InChIKeyXSOYOULBWYMABG-UHFFFAOYSA-N
XLogP1.85
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3730313) is ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1n[nH]c(NC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is XSOYOULBWYMABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3S/c1-2-21-10(19)7-22-13-16-12(17-18-13)15-11(20)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17,18,20).
What are the key properties of ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 324.34 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3730313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).