4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline

C15H15N5S — CID 43519808

IUPAC4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline
SMILESNc1ccc(CCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C15H15N5S/c16-13-8-6-12(7-9-13)10-11-21-15-17-18-19-20(15)14-4-2-1-3-5-14/h1-9H,10-11,16H2
InChIKeyBMVMTMIRRXVKJO-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.58
Rot. Bonds5

About 4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline

4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline (PubChem CID 43519808) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline
PubChem CID43519808
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline
SMILESNc1ccc(CCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C15H15N5S/c16-13-8-6-12(7-9-13)10-11-21-15-17-18-19-20(15)14-4-2-1-3-5-14/h1-9H,10-11,16H2
InChIKeyBMVMTMIRRXVKJO-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline
CID 62495417
1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
CID 112780708
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 27309581
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
5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
CID 60625385
2-[2-(1-phenyltetrazol-5-yl)sulfanylethoxy]ethanol
CID 60550847
3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51126582
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine
CID 77110853

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline?
The IUPAC name of 4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline (CID 43519808) is 4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline.
What is the SMILES notation for 4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline?
The canonical SMILES for 4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline is Nc1ccc(CCSc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of 4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline?
The InChIKey is BMVMTMIRRXVKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c16-13-8-6-12(7-9-13)10-11-21-15-17-18-19-20(15)14-4-2-1-3-5-14/h1-9H,10-11,16H2.
What are the key properties of 4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline?
4-[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 4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline is sourced from PubChem (CID 43519808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).