N-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide

C19H18N6O3S — CID 5275026

IUPACN-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1cccc2c1CCCC2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N6O3S/c26-18(20-15-9-3-4-10-17(15)25(27)28)12-29-19-21-22-23-24(19)16-11-5-7-13-6-1-2-8-14(13)16/h3-5,7,9-11H,1-2,6,8,12H2,(H,20,26)
InChIKeyZHTOJXOTHNICCR-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.18
Rot. Bonds6

About N-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide

N-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 5275026) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide
PubChem CID5275026
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC NameN-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1cccc2c1CCCC2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N6O3S/c26-18(20-15-9-3-4-10-17(15)25(27)28)12-29-19-21-22-23-24(19)16-11-5-7-13-6-1-2-8-14(13)16/h3-5,7,9-11H,1-2,6,8,12H2,(H,20,26)
InChIKeyZHTOJXOTHNICCR-UHFFFAOYSA-N
XLogP3.18
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.18
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-(1-mesityl-1H-tetrazol-5-ylthio)-N-(2-nitrophenyl)acetamide
CID 5275061
3-[1-(1-naphthyl)tetrazol-5-yl]-N-(2-nitrophenyl)propanamide
CID 5275112
2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-piperidin-1-yl-phenyl)-acetamide
CID 648201
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 1017550
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-(1-naphthyl)tetrazol-5-yl]oxy-N-(2-nitrophenyl)acetamide
CID 5275110
N-(2-methyl-4-nitro-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11647258
2-[1-(5-chloro-2-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 15956706
N-(2,3-dimethylphenyl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1015987

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide (CID 5275026) is N-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1cccc2c1CCCC2)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is ZHTOJXOTHNICCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S/c26-18(20-15-9-3-4-10-17(15)25(27)28)12-29-19-21-22-23-24(19)16-11-5-7-13-6-1-2-8-14(13)16/h3-5,7,9-11H,1-2,6,8,12H2,(H,20,26).
What are the key properties of N-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide?
N-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 410.46 g/mol, XLogP of 3.18, 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-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 5275026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).