2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride

C18H20ClN9OS — CID 17206272

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1cccc(Oc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C18H19N9OS.ClH/c1-26-18(21-23-24-26)29-11-10-19-13-14-6-5-9-16(12-14)28-17-20-22-25-27(17)15-7-3-2-4-8-15;/h2-9,12,19H,10-11,13H2,1H3;1H
InChIKeyJIICOPCJLWMFEF-UHFFFAOYSA-N
MW445.94 g/mol
LogP2.28
Rot. Bonds9

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride

2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride (PubChem CID 17206272) has the molecular formula C18H20ClN9OS and a molecular weight of 445.94 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
PubChem CID17206272
Molecular FormulaC18H20ClN9OS
Molecular Weight445.94 g/mol
Exact Mass445.12
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1cccc(Oc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C18H19N9OS.ClH/c1-26-18(21-23-24-26)29-11-10-19-13-14-6-5-9-16(12-14)28-17-20-22-25-27(17)15-7-3-2-4-8-15;/h2-9,12,19H,10-11,13H2,1H3;1H
InChIKeyJIICOPCJLWMFEF-UHFFFAOYSA-N
XLogP2.28
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.94
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride with MolForge

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Related Compounds

N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212372
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206261
3-methoxy-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206385
N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17216139
3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17213637
1-phenyl-2-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]ethanol;hydrochloride
CID 17206286
N-[(2-methoxyphenyl)methyl]-1-[3-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine;hydrochloride
CID 17206380
3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride
CID 17213946
1-phenyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine
CID 17206239
1-[3-(1-phenyltetrazol-5-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17206254
N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333301
4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid
CID 17206285

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride (CID 17206272) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride is Cl.Cn1nnnc1SCCNCc1cccc(Oc2nnnn2-c2ccccc2)c1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride?
The InChIKey is JIICOPCJLWMFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N9OS.ClH/c1-26-18(21-23-24-26)29-11-10-19-13-14-6-5-9-16(12-14)28-17-20-22-25-27(17)15-7-3-2-4-8-15;/h2-9,12,19H,10-11,13H2,1H3;1H.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride?
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride has a molecular weight of 445.94 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 17206272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).