N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H12F3N5O4S — CID 3505023

IUPACN-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C13H12F3N5O4S/c1-20-11(13(14,15)16)18-19-12(20)26-6-10(22)17-8-4-3-7(21(23)24)5-9(8)25-2/h3-5H,6H2,1-2H3,(H,17,22)
InChIKeyQFRIAEJOQSJHBY-UHFFFAOYSA-N
MW391.33 g/mol
LogP2.48
Rot. Bonds6

About N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3505023) has the molecular formula C13H12F3N5O4S and a molecular weight of 391.33 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3505023
Molecular FormulaC13H12F3N5O4S
Molecular Weight391.33 g/mol
Exact Mass391.06
IUPAC NameN-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C13H12F3N5O4S/c1-20-11(13(14,15)16)18-19-12(20)26-6-10(22)17-8-4-3-7(21(23)24)5-9(8)25-2/h3-5H,6H2,1-2H3,(H,17,22)
InChIKeyQFRIAEJOQSJHBY-UHFFFAOYSA-N
XLogP2.48
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5176023
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3510028
N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18085329
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 28564045
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8680444
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3894185
2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3127733
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2941083
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4560836
2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 126351002
N-(2-methoxy-4-nitrophenyl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 7277764

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3505023) is N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C(F)(F)F)n1C.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QFRIAEJOQSJHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O4S/c1-20-11(13(14,15)16)18-19-12(20)26-6-10(22)17-8-4-3-7(21(23)24)5-9(8)25-2/h3-5H,6H2,1-2H3,(H,17,22).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 391.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3505023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).