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

C13H12F3N5O3S — CID 2545706

IUPACN-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N5O3S/c1-7-3-4-8(5-9(7)21(23)24)17-10(22)6-25-12-19-18-11(20(12)2)13(14,15)16/h3-5H,6H2,1-2H3,(H,17,22)
InChIKeyFZCLKOYTFPGKNG-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.78
Rot. Bonds5

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

N-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2545706) has the molecular formula C13H12F3N5O3S and a molecular weight of 375.33 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2545706
Molecular FormulaC13H12F3N5O3S
Molecular Weight375.33 g/mol
Exact Mass375.06
IUPAC NameN-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N5O3S/c1-7-3-4-8(5-9(7)21(23)24)17-10(22)6-25-12-19-18-11(20(12)2)13(14,15)16/h3-5H,6H2,1-2H3,(H,17,22)
InChIKeyFZCLKOYTFPGKNG-UHFFFAOYSA-N
XLogP2.78
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
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

2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(5-fluoro-2-methylphenyl)acetamide
CID 2232920
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2564443
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methyl-4-nitro-phenyl)-acetamide
CID 3142730
2-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-nitrophenyl)acetamide
CID 5059840
2-(5-{[(4-chlorophenyl)amino]methyl}-4-methyl(1,2,4-triazol-3-ylthio))-N-(2-me thyl-5-nitrophenyl)acetamide
CID 1082140
2-[(5-{[(2,6-dimethylphenyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-{5-nitro-2-methylphenyl}acetamide
CID 1144449
N-(2-methyl-5-nitrophenyl)-2-[4-methyl-5-benzyl(1,2,4-triazol-3-ylthio)]acetam ide
CID 1206529
2-({5-[(benzylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(2-methyl-5-nitrophenyl)acetamide
CID 2200735
2-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 2205605
2-[[4-benzyl-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
CID 3438874
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16073045

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2545706) is N-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2C)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FZCLKOYTFPGKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3S/c1-7-3-4-8(5-9(7)21(23)24)17-10(22)6-25-12-19-18-11(20(12)2)13(14,15)16/h3-5H,6H2,1-2H3,(H,17,22).
What are the key properties of N-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 375.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2545706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).