3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline

C11H15N5OS — CID 43366260

IUPAC3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline
SMILESCn1nnnc1SCCCOc1cccc(N)c1
InChIInChI=1S/C11H15N5OS/c1-16-11(13-14-15-16)18-7-3-6-17-10-5-2-4-9(12)8-10/h2,4-5,8H,3,6-7,12H2,1H3
InChIKeyUHPJFJYYQALATG-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.35
Rot. Bonds6

About 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline

3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline (PubChem CID 43366260) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline.

Molecular Properties

Compound Name3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline
PubChem CID43366260
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline
SMILESCn1nnnc1SCCCOc1cccc(N)c1
InChIInChI=1S/C11H15N5OS/c1-16-11(13-14-15-16)18-7-3-6-17-10-5-2-4-9(12)8-10/h2,4-5,8H,3,6-7,12H2,1H3
InChIKeyUHPJFJYYQALATG-UHFFFAOYSA-N
XLogP1.35
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline?
The IUPAC name of 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline (CID 43366260) is 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline.
What is the SMILES notation for 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline?
The canonical SMILES for 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline is Cn1nnnc1SCCCOc1cccc(N)c1.
What is the InChIKey of 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline?
The InChIKey is UHPJFJYYQALATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-16-11(13-14-15-16)18-7-3-6-17-10-5-2-4-9(12)8-10/h2,4-5,8H,3,6-7,12H2,1H3.
What are the key properties of 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline?
3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline has a molecular weight of 265.34 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]aniline is sourced from PubChem (CID 43366260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).