N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline

C19H16N6O2S — CID 5275134

IUPACN-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCCSc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C19H16N6O2S/c26-25(27)18-10-4-3-9-16(18)20-12-13-28-19-21-22-23-24(19)17-11-5-7-14-6-1-2-8-15(14)17/h1-11,20H,12-13H2
InChIKeyTYZYTPNONHBCBF-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.93
Rot. Bonds7

About N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline

N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline (PubChem CID 5275134) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline
PubChem CID5275134
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC NameN-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCCSc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C19H16N6O2S/c26-25(27)18-10-4-3-9-16(18)20-12-13-28-19-21-22-23-24(19)17-11-5-7-14-6-1-2-8-15(14)17/h1-11,20H,12-13H2
InChIKeyTYZYTPNONHBCBF-UHFFFAOYSA-N
XLogP3.93
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline?
The IUPAC name of N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline (CID 5275134) is N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline.
What is the SMILES notation for N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline?
The canonical SMILES for N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1NCCSc1nnnn1-c1cccc2ccccc12.
What is the InChIKey of N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline?
The InChIKey is TYZYTPNONHBCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c26-25(27)18-10-4-3-9-16(18)20-12-13-28-19-21-22-23-24(19)17-11-5-7-14-6-1-2-8-15(14)17/h1-11,20H,12-13H2.
What are the key properties of N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline?
N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline has a molecular weight of 392.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline is sourced from PubChem (CID 5275134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).