N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline

C20H18N6O2S — CID 5275137

IUPACN-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCCCSc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C20H18N6O2S/c27-26(28)19-11-4-3-10-17(19)21-13-6-14-29-20-22-23-24-25(20)18-12-5-8-15-7-1-2-9-16(15)18/h1-5,7-12,21H,6,13-14H2
InChIKeyAZYLQAYFWLFTNV-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.32
Rot. Bonds8

About N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline

N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline (PubChem CID 5275137) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline
PubChem CID5275137
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC NameN-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCCCSc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C20H18N6O2S/c27-26(28)19-11-4-3-10-17(19)21-13-6-14-29-20-22-23-24-25(20)18-12-5-8-15-7-1-2-9-16(15)18/h1-5,7-12,21H,6,13-14H2
InChIKeyAZYLQAYFWLFTNV-UHFFFAOYSA-N
XLogP4.32
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.32
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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Related Compounds

2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-N-(2-nitrophenyl)acetamide
CID 3127025
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275042
2-[1-[4-(dimethylamino)-1-naphthyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275024
2-[1-(2-isopropylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275033
2-[[4-(1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 5275155
2-[methyl-[1-(1-naphthyl)tetrazol-5-yl]amino]-N-(2-nitrophenyl)acetamide
CID 11618308
2-[1-(2-naphthyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275025
N-(2-nitrophenyl)-2-(1-tetralin-5-yltetrazol-5-yl)sulfanyl-acetamide
CID 5275026
2-[1-(2-naphthylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275029
2-[1-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275031
2-[1-[2-methyl-4-(o-tolyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275052
2-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 5275087

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline?
The IUPAC name of N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline (CID 5275137) is N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline.
What is the SMILES notation for N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline?
The canonical SMILES for N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1NCCCSc1nnnn1-c1cccc2ccccc12.
What is the InChIKey of N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline?
The InChIKey is AZYLQAYFWLFTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c27-26(28)19-11-4-3-10-17(19)21-13-6-14-29-20-22-23-24-25(20)18-12-5-8-15-7-1-2-9-16(15)18/h1-5,7-12,21H,6,13-14H2.
What are the key properties of N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline?
N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline has a molecular weight of 406.47 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline is sourced from PubChem (CID 5275137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).