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

C18H18N6O3S — CID 5275061

IUPACN-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H18N6O3S/c1-11-8-12(2)17(13(3)9-11)23-18(20-21-22-23)28-10-16(25)19-14-6-4-5-7-15(14)24(26)27/h4-9H,10H2,1-3H3,(H,19,25)
InChIKeyCXRKRKZRSRKZLC-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.23
Rot. Bonds6

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

N-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 5275061) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID5275061
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC NameN-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H18N6O3S/c1-11-8-12(2)17(13(3)9-11)23-18(20-21-22-23)28-10-16(25)19-14-6-4-5-7-15(14)24(26)27/h4-9H,10H2,1-3H3,(H,19,25)
InChIKeyCXRKRKZRSRKZLC-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-(5-chloro-2-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 15956706
N-(2-methylphenyl)-3-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]propanamide
CID 851332

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 5275061) is N-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is CXRKRKZRSRKZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-11-8-12(2)17(13(3)9-11)23-18(20-21-22-23)28-10-16(25)19-14-6-4-5-7-15(14)24(26)27/h4-9H,10H2,1-3H3,(H,19,25).
What are the key properties of N-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2-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-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 5275061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).