2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide

C14H16FN5O2S — CID 7398606

IUPAC2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CSc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C14H16FN5O2S/c1-2-7-16-13(22)17-11(21)8-23-14-18-12(19-20-14)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H,18,19,20)(H2,16,17,21,22)
InChIKeyAEWLEHPOCJMHRO-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.94
Rot. Bonds6

About 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide (PubChem CID 7398606) has the molecular formula C14H16FN5O2S and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
PubChem CID7398606
Molecular FormulaC14H16FN5O2S
Molecular Weight337.38 g/mol
Exact Mass337.10
IUPAC Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CSc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C14H16FN5O2S/c1-2-7-16-13(22)17-11(21)8-23-14-18-12(19-20-14)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H,18,19,20)(H2,16,17,21,22)
InChIKeyAEWLEHPOCJMHRO-UHFFFAOYSA-N
XLogP1.94
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 78815147
N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237090
methyl 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7770670
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7398372
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7770730
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7398382
N-(2-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398808
N-[(4-chlorophenyl)methyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398774
N,N-diethyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398414
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8566256
N-(3-acetamidophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41219765
4-fluoro-N'-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 41237182

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide (CID 7398606) is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide is CCCNC(=O)NC(=O)CSc1n[nH]c(-c2ccccc2F)n1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?
The InChIKey is AEWLEHPOCJMHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O2S/c1-2-7-16-13(22)17-11(21)8-23-14-18-12(19-20-14)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3,(H,18,19,20)(H2,16,17,21,22).
What are the key properties of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide has a molecular weight of 337.38 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide is sourced from PubChem (CID 7398606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).