[4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine

C12H17N5OS — CID 43530185

IUPAC[4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine
SMILESCn1nnnc1SCCCOc1ccc(CN)cc1
InChIInChI=1S/C12H17N5OS/c1-17-12(14-15-16-17)19-8-2-7-18-11-5-3-10(9-13)4-6-11/h3-6H,2,7-9,13H2,1H3
InChIKeyQJJOCYKVYFVIQI-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.23
Rot. Bonds7

About [4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine

[4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine (PubChem CID 43530185) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is [4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine
PubChem CID43530185
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name[4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine
SMILESCn1nnnc1SCCCOc1ccc(CN)cc1
InChIInChI=1S/C12H17N5OS/c1-17-12(14-15-16-17)19-8-2-7-18-11-5-3-10(9-13)4-6-11/h3-6H,2,7-9,13H2,1H3
InChIKeyQJJOCYKVYFVIQI-UHFFFAOYSA-N
XLogP1.23
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine?
The IUPAC name of [4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine (CID 43530185) is [4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine.
What is the SMILES notation for [4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine?
The canonical SMILES for [4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine is Cn1nnnc1SCCCOc1ccc(CN)cc1.
What is the InChIKey of [4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine?
The InChIKey is QJJOCYKVYFVIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-17-12(14-15-16-17)19-8-2-7-18-11-5-3-10(9-13)4-6-11/h3-6H,2,7-9,13H2,1H3.
What are the key properties of [4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine?
[4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine has a molecular weight of 279.37 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine is sourced from PubChem (CID 43530185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).