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

C12H10F3N5O3S — CID 5059840

IUPAC2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1C(F)(F)F
InChIInChI=1S/C12H10F3N5O3S/c1-19-10(12(13,14)15)17-18-11(19)24-6-9(21)16-7-4-2-3-5-8(7)20(22)23/h2-5H,6H2,1H3,(H,16,21)
InChIKeyDVTFQGUZPDPUPC-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.47
Rot. Bonds5

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

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 5059840) has the molecular formula C12H10F3N5O3S and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID5059840
Molecular FormulaC12H10F3N5O3S
Molecular Weight361.31 g/mol
Exact Mass361.05
IUPAC Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1C(F)(F)F
InChIInChI=1S/C12H10F3N5O3S/c1-19-10(12(13,14)15)17-18-11(19)24-6-9(21)16-7-4-2-3-5-8(7)20(22)23/h2-5H,6H2,1H3,(H,16,21)
InChIKeyDVTFQGUZPDPUPC-UHFFFAOYSA-N
XLogP2.47
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.47
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-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 11836715
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methyl-4-nitro-phenyl)-acetamide
CID 3142730
2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 857023
2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3147136
2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 4105778
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-nitro-phenyl)-acetamide
CID 3142729
N-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 4804159
N-(4-methyl-3-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2545706
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2551249
4-[2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2536591

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 5059840) is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is DVTFQGUZPDPUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O3S/c1-19-10(12(13,14)15)17-18-11(19)24-6-9(21)16-7-4-2-3-5-8(7)20(22)23/h2-5H,6H2,1H3,(H,16,21).
What are the key properties of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 361.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5059840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).