N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide

C14H15FN4O2S — CID 108733113

IUPACN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide
SMILESCCSc1n[nH]c(NC(=O)CCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C14H15FN4O2S/c1-2-22-14-17-13(18-19-14)16-12(21)8-7-11(20)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H2,16,17,18,19,21)
InChIKeyULLQNVALOZZTOB-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.66
Rot. Bonds7

About N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide

N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide (PubChem CID 108733113) has the molecular formula C14H15FN4O2S and a molecular weight of 322.37 g/mol. Its IUPAC name is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide
PubChem CID108733113
Molecular FormulaC14H15FN4O2S
Molecular Weight322.37 g/mol
Exact Mass322.09
IUPAC NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide
SMILESCCSc1n[nH]c(NC(=O)CCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C14H15FN4O2S/c1-2-22-14-17-13(18-19-14)16-12(21)8-7-11(20)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H2,16,17,18,19,21)
InChIKeyULLQNVALOZZTOB-UHFFFAOYSA-N
XLogP2.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide
CID 108733128
3-(4-ethoxyphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
CID 46741020
3-(4-ethylphenoxy)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
CID 108733115
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide
CID 108756422
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 108733038
2-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 108733092
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(2-methylpropoxy)benzamide
CID 108733030
2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
CID 108756412
N-(5-fluoro-2-methylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 9211912
N-(2,6-diethylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 108795547
4-(4-fluorophenyl)-N-(6-methylpyridazin-3-yl)-4-oxobutanamide
CID 125462713
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 108733117

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide?
The IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide (CID 108733113) is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide.
What is the SMILES notation for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide?
The canonical SMILES for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide is CCSc1n[nH]c(NC(=O)CCC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide?
The InChIKey is ULLQNVALOZZTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2S/c1-2-22-14-17-13(18-19-14)16-12(21)8-7-11(20)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H2,16,17,18,19,21).
What are the key properties of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide?
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide has a molecular weight of 322.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide is sourced from PubChem (CID 108733113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).