2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide

C20H16N6O3S — CID 5275109

IUPAC2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCC(Sc1nnnn1-c1cccc2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O3S/c1-13(19(27)21-16-10-4-5-11-18(16)26(28)29)30-20-22-23-24-25(20)17-12-6-8-14-7-2-3-9-15(14)17/h2-13H,1H3,(H,21,27)
InChIKeyCHWRHZJQFLNCGH-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.84
Rot. Bonds6

About 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide

2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide (PubChem CID 5275109) has the molecular formula C20H16N6O3S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide
PubChem CID5275109
Molecular FormulaC20H16N6O3S
Molecular Weight420.45 g/mol
Exact Mass420.10
IUPAC Name2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCC(Sc1nnnn1-c1cccc2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O3S/c1-13(19(27)21-16-10-4-5-11-18(16)26(28)29)30-20-22-23-24-25(20)17-12-6-8-14-7-2-3-9-15(14)17/h2-13H,1H3,(H,21,27)
InChIKeyCHWRHZJQFLNCGH-UHFFFAOYSA-N
XLogP3.84
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.84
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-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
The IUPAC name of 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide (CID 5275109) is 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide is CC(Sc1nnnn1-c1cccc2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
The InChIKey is CHWRHZJQFLNCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3S/c1-13(19(27)21-16-10-4-5-11-18(16)26(28)29)30-20-22-23-24-25(20)17-12-6-8-14-7-2-3-9-15(14)17/h2-13H,1H3,(H,21,27).
What are the key properties of 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide has a molecular weight of 420.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 5275109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).