2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C14H13FN6O2S — CID 2564215

IUPAC2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2N)no1
InChIInChI=1S/C14H13FN6O2S/c1-8-6-11(20-23-8)17-12(22)7-24-14-19-18-13(21(14)16)9-4-2-3-5-10(9)15/h2-6H,7,16H2,1H3,(H,17,20,22)
InChIKeyIHKKRAKWIIVRDA-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.83
Rot. Bonds5

About 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 2564215) has the molecular formula C14H13FN6O2S and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID2564215
Molecular FormulaC14H13FN6O2S
Molecular Weight348.36 g/mol
Exact Mass348.08
IUPAC Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2N)no1
InChIInChI=1S/C14H13FN6O2S/c1-8-6-11(20-23-8)17-12(22)7-24-14-19-18-13(21(14)16)9-4-2-3-5-10(9)15/h2-6H,7,16H2,1H3,(H,17,20,22)
InChIKeyIHKKRAKWIIVRDA-UHFFFAOYSA-N
XLogP1.83
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-((1-(2-fluorophenyl)-1H-tetrazol-5-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 858892
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2543627
N-(5-Methyl-isoxazol-3-yl)-2-(4-methyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650567
2-(4-Butyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653597
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528581
2-{4-Ethyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 644820
2-{4-Cyclohexyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 647946
2-[5-Benzyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653987
N-(5-Methyl-isoxazol-3-yl)-2-{4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 655906
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 855630
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2127143
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2508890

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 2564215) is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2N)no1.
What is the InChIKey of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is IHKKRAKWIIVRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN6O2S/c1-8-6-11(20-23-8)17-12(22)7-24-14-19-18-13(21(14)16)9-4-2-3-5-10(9)15/h2-6H,7,16H2,1H3,(H,17,20,22).
What are the key properties of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 348.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 2564215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).