N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C18H18N6O3S — CID 11646959

IUPACN-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C18H18N6O3S/c1-11-7-12(2)17(13(3)8-11)23-18(20-21-22-23)28-10-16(25)19-14-5-4-6-15(9-14)24(26)27/h4-9H,10H2,1-3H3,(H,19,25)
InChIKeyATLZPMUUJRAXLP-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.23
Rot. Bonds6

About N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 11646959) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID11646959
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC NameN-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C18H18N6O3S/c1-11-7-12(2)17(13(3)8-11)23-18(20-21-22-23)28-10-16(25)19-14-5-4-6-15(9-14)24(26)27/h4-9H,10H2,1-3H3,(H,19,25)
InChIKeyATLZPMUUJRAXLP-UHFFFAOYSA-N
XLogP3.23
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 11646959) is N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is ATLZPMUUJRAXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-11-7-12(2)17(13(3)8-11)23-18(20-21-22-23)28-10-16(25)19-14-5-4-6-15(9-14)24(26)27/h4-9H,10H2,1-3H3,(H,19,25).
What are the key properties of N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 398.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 11646959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).