3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline

C10H13N5OS — CID 43174487

IUPAC3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline
SMILESCn1nnnc1SCCOc1cccc(N)c1
InChIInChI=1S/C10H13N5OS/c1-15-10(12-13-14-15)17-6-5-16-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3
InChIKeyFVAAZPPWLFQLDM-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.96
Rot. Bonds5

About 3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline

3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline (PubChem CID 43174487) has the molecular formula C10H13N5OS and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline.

Molecular Properties

Compound Name3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline
PubChem CID43174487
Molecular FormulaC10H13N5OS
Molecular Weight251.31 g/mol
Exact Mass251.08
IUPAC Name3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline
SMILESCn1nnnc1SCCOc1cccc(N)c1
InChIInChI=1S/C10H13N5OS/c1-15-10(12-13-14-15)17-6-5-16-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3
InChIKeyFVAAZPPWLFQLDM-UHFFFAOYSA-N
XLogP0.96
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.96
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-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline?
The IUPAC name of 3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline (CID 43174487) is 3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline.
What is the SMILES notation for 3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline?
The canonical SMILES for 3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline is Cn1nnnc1SCCOc1cccc(N)c1.
What is the InChIKey of 3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline?
The InChIKey is FVAAZPPWLFQLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c1-15-10(12-13-14-15)17-6-5-16-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3.
What are the key properties of 3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline?
3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline has a molecular weight of 251.31 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]aniline is sourced from PubChem (CID 43174487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).