N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C18H17FN6O3S — CID 11690197

IUPACN-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H17FN6O3S/c1-10-6-11(2)17(12(3)7-10)24-18(21-22-23-24)29-9-16(26)20-14-5-4-13(19)8-15(14)25(27)28/h4-8H,9H2,1-3H3,(H,20,26)
InChIKeyFQAHERPLZMNUEK-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.37
Rot. Bonds6

About N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 11690197) has the molecular formula C18H17FN6O3S and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID11690197
Molecular FormulaC18H17FN6O3S
Molecular Weight416.44 g/mol
Exact Mass416.11
IUPAC NameN-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H17FN6O3S/c1-10-6-11(2)17(12(3)7-10)24-18(21-22-23-24)29-9-16(26)20-14-5-4-13(19)8-15(14)25(27)28/h4-8H,9H2,1-3H3,(H,20,26)
InChIKeyFQAHERPLZMNUEK-UHFFFAOYSA-N
XLogP3.37
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.37
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

2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-N-(2-nitrophenyl)acetamide
CID 3127025
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 11836715
2-(1-mesityl-1H-tetrazol-5-ylthio)-N-(2-nitrophenyl)acetamide
CID 5275061
N-(2-iodophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11691481
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275042
2-[1-(3-chloro-2-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275044
2-[1-(2-bromo-4-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275050
N-(4-chloro-2-nitro-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11568218
N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11646959
N-(2-methyl-4-nitro-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11647258
N-(2-chloro-4-nitro-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11654944
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 12006235

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 11690197) is N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is FQAHERPLZMNUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3S/c1-10-6-11(2)17(12(3)7-10)24-18(21-22-23-24)29-9-16(26)20-14-5-4-13(19)8-15(14)25(27)28/h4-8H,9H2,1-3H3,(H,20,26).
What are the key properties of N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 416.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 11690197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).