N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C18H21Cl2N5OS — CID 15945731

IUPACN-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C18H20ClN5OS.ClH/c1-24-18(21-22-23-24)26-10-9-20-12-15-11-16(19)7-8-17(15)25-13-14-5-3-2-4-6-14;/h2-8,11,20H,9-10,12-13H2,1H3;1H
InChIKeyOLPIZHNLNKDEOD-UHFFFAOYSA-N
MW426.37 g/mol
LogP3.75
Rot. Bonds9

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

N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 15945731) has the molecular formula C18H21Cl2N5OS and a molecular weight of 426.37 g/mol. Its IUPAC name is N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID15945731
Molecular FormulaC18H21Cl2N5OS
Molecular Weight426.37 g/mol
Exact Mass425.08
IUPAC NameN-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C18H20ClN5OS.ClH/c1-24-18(21-22-23-24)26-10-9-20-12-15-11-16(19)7-8-17(15)25-13-14-5-3-2-4-6-14;/h2-8,11,20H,9-10,12-13H2,1H3;1H
InChIKeyOLPIZHNLNKDEOD-UHFFFAOYSA-N
XLogP3.75
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 53.75
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-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 15945731) is N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is Cl.Cn1nnnc1SCCNCc1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is OLPIZHNLNKDEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS.ClH/c1-24-18(21-22-23-24)26-10-9-20-12-15-11-16(19)7-8-17(15)25-13-14-5-3-2-4-6-14;/h2-8,11,20H,9-10,12-13H2,1H3;1H.
What are the key properties of N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 426.37 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 15945731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).