N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H14F3N5O4S — CID 55324809

IUPACN-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C14H14F3N5O4S/c1-2-5-21-12(24)19-20-13(21)27-7-11(23)18-10-4-3-8(22(25)26)6-9(10)14(15,16)17/h3-4,6H,2,5,7H2,1H3,(H,18,23)(H,19,24)
InChIKeyGHQRQEXWZJJOSI-UHFFFAOYSA-N
MW405.36 g/mol
LogP2.64
Rot. Bonds7

About N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 55324809) has the molecular formula C14H14F3N5O4S and a molecular weight of 405.36 g/mol. Its IUPAC name is N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID55324809
Molecular FormulaC14H14F3N5O4S
Molecular Weight405.36 g/mol
Exact Mass405.07
IUPAC NameN-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C14H14F3N5O4S/c1-2-5-21-12(24)19-20-13(21)27-7-11(23)18-10-4-3-8(22(25)26)6-9(10)14(15,16)17/h3-4,6H,2,5,7H2,1H3,(H,18,23)(H,19,24)
InChIKeyGHQRQEXWZJJOSI-UHFFFAOYSA-N
XLogP2.64
TPSA122.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxy-2-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4008251
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 35975457
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide
CID 7821087
N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576786
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5126472
N-(2,5-dichlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2524804
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 30007954
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3290352
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
CID 7796971
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 3489181
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] propanoate
CID 7851443
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8629987

Frequently Asked Questions

What is the IUPAC name of N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 55324809) is N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n[nH]c1=O.
What is the InChIKey of N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GHQRQEXWZJJOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O4S/c1-2-5-21-12(24)19-20-13(21)27-7-11(23)18-10-4-3-8(22(25)26)6-9(10)14(15,16)17/h3-4,6H,2,5,7H2,1H3,(H,18,23)(H,19,24).
What are the key properties of N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 405.36 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55324809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).