N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide

C14H16N4O2S — CID 108733128

IUPACN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide
SMILESCCSc1n[nH]c(NC(=O)CCC(=O)c2ccccc2)n1
InChIInChI=1S/C14H16N4O2S/c1-2-21-14-16-13(17-18-14)15-12(20)9-8-11(19)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18,20)
InChIKeyJMPFOTRIOBTJQI-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.52
Rot. Bonds7

About N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide

N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide (PubChem CID 108733128) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide
PubChem CID108733128
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide
SMILESCCSc1n[nH]c(NC(=O)CCC(=O)c2ccccc2)n1
InChIInChI=1S/C14H16N4O2S/c1-2-21-14-16-13(17-18-14)15-12(20)9-8-11(19)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18,20)
InChIKeyJMPFOTRIOBTJQI-UHFFFAOYSA-N
XLogP2.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.52
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-(4-fluorophenyl)-4-oxobutanamide
CID 108733113
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenoxybenzamide
CID 108733022
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 108733038
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
(E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide
CID 108756509
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 108733117
2-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 108733092
2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
CID 108756412
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 108733024
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-phenoxyacetamide
CID 17420392

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide?
The IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide (CID 108733128) is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide is CCSc1n[nH]c(NC(=O)CCC(=O)c2ccccc2)n1.
What is the InChIKey of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide?
The InChIKey is JMPFOTRIOBTJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-2-21-14-16-13(17-18-14)15-12(20)9-8-11(19)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18,20).
What are the key properties of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide?
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-oxo-4-phenylbutanamide has a molecular weight of 304.38 g/mol, XLogP of 2.52, 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-oxo-4-phenylbutanamide is sourced from PubChem (CID 108733128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).