N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C18H20FN5OS — CID 4718347

IUPACN-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCn1nnnc1SCCNCc1ccccc1OCc1ccccc1F
InChIInChI=1S/C18H20FN5OS/c1-24-18(21-22-23-24)26-11-10-20-12-14-6-3-5-9-17(14)25-13-15-7-2-4-8-16(15)19/h2-9,20H,10-13H2,1H3
InChIKeyGARHNQJRRZZVKZ-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.81
Rot. Bonds9

About N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4718347) has the molecular formula C18H20FN5OS and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4718347
Molecular FormulaC18H20FN5OS
Molecular Weight373.46 g/mol
Exact Mass373.14
IUPAC NameN-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCn1nnnc1SCCNCc1ccccc1OCc1ccccc1F
InChIInChI=1S/C18H20FN5OS/c1-24-18(21-22-23-24)26-11-10-20-12-14-6-3-5-9-17(14)25-13-15-7-2-4-8-16(15)19/h2-9,20H,10-13H2,1H3
InChIKeyGARHNQJRRZZVKZ-UHFFFAOYSA-N
XLogP2.81
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.81
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-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4718347) is N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is Cn1nnnc1SCCNCc1ccccc1OCc1ccccc1F.
What is the InChIKey of N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is GARHNQJRRZZVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5OS/c1-24-18(21-22-23-24)26-11-10-20-12-14-6-3-5-9-17(14)25-13-15-7-2-4-8-16(15)19/h2-9,20H,10-13H2,1H3.
What are the key properties of N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 373.46 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4718347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).