2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline

C15H15N5S — CID 62495417

IUPAC2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline
SMILESNc1ccccc1CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H15N5S/c16-14-9-5-4-6-12(14)10-11-21-15-17-18-19-20(15)13-7-2-1-3-8-13/h1-9H,10-11,16H2
InChIKeySTNISAWGGAFOFF-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.58
Rot. Bonds5

About 2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline

2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline (PubChem CID 62495417) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline
PubChem CID62495417
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline
SMILESNc1ccccc1CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H15N5S/c16-14-9-5-4-6-12(14)10-11-21-15-17-18-19-20(15)13-7-2-1-3-8-13/h1-9H,10-11,16H2
InChIKeySTNISAWGGAFOFF-UHFFFAOYSA-N
XLogP2.58
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline
CID 43519808
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
5-[(2-methylphenyl)methylsulfanyl]-1-phenyltetrazole
CID 3638084
1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
CID 112780708
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
1-phenyl-5-(2-propan-2-yloxyethylsulfanyl)tetrazole
CID 47095844
2-[2-(1-phenyltetrazol-5-yl)sulfanylethoxy]ethanol
CID 60550847
5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
CID 60625385
furan-2-ylmethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 7248517
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine
CID 77110853

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline?
The IUPAC name of 2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline (CID 62495417) is 2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline.
What is the SMILES notation for 2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline?
The canonical SMILES for 2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline is Nc1ccccc1CCSc1nnnn1-c1ccccc1.
What is the InChIKey of 2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline?
The InChIKey is STNISAWGGAFOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c16-14-9-5-4-6-12(14)10-11-21-15-17-18-19-20(15)13-7-2-1-3-8-13/h1-9H,10-11,16H2.
What are the key properties of 2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline?
2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline has a molecular weight of 297.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline is sourced from PubChem (CID 62495417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).