N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C13H20ClN5OS — CID 6471297

IUPACN-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cccc(CNCCSc2nnnn2C)c1.Cl
InChIInChI=1S/C13H19N5OS.ClH/c1-3-19-12-6-4-5-11(9-12)10-14-7-8-20-13-15-16-17-18(13)2;/h4-6,9,14H,3,7-8,10H2,1-2H3;1H
InChIKeyILIDWYCXSDDXFI-UHFFFAOYSA-N
MW329.86 g/mol
LogP1.91
Rot. Bonds8

About N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 6471297) has the molecular formula C13H20ClN5OS and a molecular weight of 329.86 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID6471297
Molecular FormulaC13H20ClN5OS
Molecular Weight329.86 g/mol
Exact Mass329.11
IUPAC NameN-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cccc(CNCCSc2nnnn2C)c1.Cl
InChIInChI=1S/C13H19N5OS.ClH/c1-3-19-12-6-4-5-11(9-12)10-14-7-8-20-13-15-16-17-18(13)2;/h4-6,9,14H,3,7-8,10H2,1-2H3;1H
InChIKeyILIDWYCXSDDXFI-UHFFFAOYSA-N
XLogP1.91
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 51.91
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 N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 6471297) is N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is CCOc1cccc(CNCCSc2nnnn2C)c1.Cl.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is ILIDWYCXSDDXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS.ClH/c1-3-19-12-6-4-5-11(9-12)10-14-7-8-20-13-15-16-17-18(13)2;/h4-6,9,14H,3,7-8,10H2,1-2H3;1H.
What are the key properties of N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 329.86 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 6471297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).