2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide

C15H20FN5OS — CID 4821351

IUPAC2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSc1nnc(-c2cccc(F)c2)n1N
InChIInChI=1S/C15H20FN5OS/c1-3-5-10(2)18-13(22)9-23-15-20-19-14(21(15)17)11-6-4-7-12(16)8-11/h4,6-8,10H,3,5,9,17H2,1-2H3,(H,18,22)
InChIKeyJCYCFHSFCAKQMT-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.19
Rot. Bonds7

About 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide (PubChem CID 4821351) has the molecular formula C15H20FN5OS and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
PubChem CID4821351
Molecular FormulaC15H20FN5OS
Molecular Weight337.42 g/mol
Exact Mass337.14
IUPAC Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSc1nnc(-c2cccc(F)c2)n1N
InChIInChI=1S/C15H20FN5OS/c1-3-5-10(2)18-13(22)9-23-15-20-19-14(21(15)17)11-6-4-7-12(16)8-11/h4,6-8,10H,3,5,9,17H2,1-2H3,(H,18,22)
InChIKeyJCYCFHSFCAKQMT-UHFFFAOYSA-N
XLogP2.19
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7989503
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
CID 78622632
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7398151
N-(3-acetamidophenyl)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7397975
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7638048
2-[3-(3-methylphenyl)-5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 18093342
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7398184
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78495525
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 7398160
2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18079390
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7397978
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 46858833

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide?
The IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide (CID 4821351) is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide?
The canonical SMILES for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide is CCCC(C)NC(=O)CSc1nnc(-c2cccc(F)c2)n1N.
What is the InChIKey of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide?
The InChIKey is JCYCFHSFCAKQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5OS/c1-3-5-10(2)18-13(22)9-23-15-20-19-14(21(15)17)11-6-4-7-12(16)8-11/h4,6-8,10H,3,5,9,17H2,1-2H3,(H,18,22).
What are the key properties of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide?
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide has a molecular weight of 337.42 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide is sourced from PubChem (CID 4821351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).