2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide

C20H16N6O3S — CID 5275029

IUPAC2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nnnn1Cc1ccc2ccccc2c1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O3S/c27-19(21-17-7-3-4-8-18(17)26(28)29)13-30-20-22-23-24-25(20)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11H,12-13H2,(H,21,27)
InChIKeyNAQBQYYHIIWNAO-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.51
Rot. Bonds7

About 2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide

2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 5275029) has the molecular formula C20H16N6O3S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID5275029
Molecular FormulaC20H16N6O3S
Molecular Weight420.45 g/mol
Exact Mass420.10
IUPAC Name2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nnnn1Cc1ccc2ccccc2c1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O3S/c27-19(21-17-7-3-4-8-18(17)26(28)29)13-30-20-22-23-24-25(20)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11H,12-13H2,(H,21,27)
InChIKeyNAQBQYYHIIWNAO-UHFFFAOYSA-N
XLogP3.51
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.51
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 2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 5275029) is 2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is O=C(CSc1nnnn1Cc1ccc2ccccc2c1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is NAQBQYYHIIWNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3S/c27-19(21-17-7-3-4-8-18(17)26(28)29)13-30-20-22-23-24-25(20)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11H,12-13H2,(H,21,27).
What are the key properties of 2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 420.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).