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

C18H20Cl3N5OS — CID 17333312

IUPACN-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1c(Cl)cc(Cl)cc1CNCCSc1nnnn1-c1ccccc1.Cl
InChIInChI=1S/C18H19Cl2N5OS.ClH/c1-2-26-17-13(10-14(19)11-16(17)20)12-21-8-9-27-18-22-23-24-25(18)15-6-4-3-5-7-15;/h3-7,10-11,21H,2,8-9,12H2,1H3;1H
InChIKeyWMWJMKGRBOSTLU-UHFFFAOYSA-N
MW460.82 g/mol
LogP4.67
Rot. Bonds9

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

N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17333312) has the molecular formula C18H20Cl3N5OS and a molecular weight of 460.82 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17333312
Molecular FormulaC18H20Cl3N5OS
Molecular Weight460.82 g/mol
Exact Mass459.05
IUPAC NameN-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1c(Cl)cc(Cl)cc1CNCCSc1nnnn1-c1ccccc1.Cl
InChIInChI=1S/C18H19Cl2N5OS.ClH/c1-2-26-17-13(10-14(19)11-16(17)20)12-21-8-9-27-18-22-23-24-25(18)15-6-4-3-5-7-15;/h3-7,10-11,21H,2,8-9,12H2,1H3;1H
InChIKeyWMWJMKGRBOSTLU-UHFFFAOYSA-N
XLogP4.67
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.82
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4719581
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 35698041
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66532248
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66531543
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333274
2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4724748
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333224
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66531637
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530630
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17212523
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17157902
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17333312) is N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is CCOc1c(Cl)cc(Cl)cc1CNCCSc1nnnn1-c1ccccc1.Cl.
What is the InChIKey of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is WMWJMKGRBOSTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5OS.ClH/c1-2-26-17-13(10-14(19)11-16(17)20)12-21-8-9-27-18-22-23-24-25(18)15-6-4-3-5-7-15;/h3-7,10-11,21H,2,8-9,12H2,1H3;1H.
What are the key properties of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 460.82 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17333312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).