2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide

C13H16FN7O3S — CID 55835988

IUPAC2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESCN(C)CCn1nnnc1SCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16FN7O3S/c1-19(2)5-6-20-13(16-17-18-20)25-8-12(22)15-9-3-4-10(14)11(7-9)21(23)24/h3-4,7H,5-6,8H2,1-2H3,(H,15,22)
InChIKeyMHHYWXPMJRVPOB-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.01
Rot. Bonds8

About 2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide

2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 55835988) has the molecular formula C13H16FN7O3S and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
PubChem CID55835988
Molecular FormulaC13H16FN7O3S
Molecular Weight369.38 g/mol
Exact Mass369.10
IUPAC Name2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESCN(C)CCn1nnnc1SCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16FN7O3S/c1-19(2)5-6-20-13(16-17-18-20)25-8-12(22)15-9-3-4-10(14)11(7-9)21(23)24/h3-4,7H,5-6,8H2,1-2H3,(H,15,22)
InChIKeyMHHYWXPMJRVPOB-UHFFFAOYSA-N
XLogP1.01
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-fluoro-3-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2062147
N-(4-fluoro-3-nitrophenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41382079
N-(4-fluoro-3-nitrophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 9212079
2-(4-acetamidophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2080436
2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 4518950
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41382099
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 40715000
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 9212200
N-(4-fluoro-3-nitrophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 40579210
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 112782777
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 16585748
N-(3-chloro-2-methylphenyl)-2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylacetamide
CID 55836118

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide?
The IUPAC name of 2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide (CID 55835988) is 2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide is CN(C)CCn1nnnc1SCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide?
The InChIKey is MHHYWXPMJRVPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN7O3S/c1-19(2)5-6-20-13(16-17-18-20)25-8-12(22)15-9-3-4-10(14)11(7-9)21(23)24/h3-4,7H,5-6,8H2,1-2H3,(H,15,22).
What are the key properties of 2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide?
2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 369.38 g/mol, XLogP of 1.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 55835988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).