N-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide

C18H18N6O3S — CID 5275033

IUPACN-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(C)c1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O3S/c1-12(2)13-7-3-5-9-15(13)23-18(20-21-22-23)28-11-17(25)19-14-8-4-6-10-16(14)24(26)27/h3-10,12H,11H2,1-2H3,(H,19,25)
InChIKeyPANOQWQDAUIGNS-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.42
Rot. Bonds7

About N-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide

N-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 5275033) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID5275033
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC NameN-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(C)c1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O3S/c1-12(2)13-7-3-5-9-15(13)23-18(20-21-22-23)28-11-17(25)19-14-8-4-6-10-16(14)24(26)27/h3-10,12H,11H2,1-2H3,(H,19,25)
InChIKeyPANOQWQDAUIGNS-UHFFFAOYSA-N
XLogP3.42
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.42
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
N-(4-methyl-3-phenyl-3H-1,5-benzodiazepin-2-yl)-2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetamide
CID 2947864
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-methylphenyl)-3-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]propanamide
CID 851332
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 4541202
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

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 5275033) is N-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide is CC(C)c1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is PANOQWQDAUIGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-12(2)13-7-3-5-9-15(13)23-18(20-21-22-23)28-11-17(25)19-14-8-4-6-10-16(14)24(26)27/h3-10,12H,11H2,1-2H3,(H,19,25).
What are the key properties of N-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2-nitrophenyl)-2-[1-(2-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 398.45 g/mol, XLogP of 3.42, 7 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-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 5275033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).