2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride

C15H18ClN5S — CID 2997076

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1cccc2ccccc12
InChIInChI=1S/C15H17N5S.ClH/c1-20-15(17-18-19-20)21-10-9-16-11-13-7-4-6-12-5-2-3-8-14(12)13;/h2-8,16H,9-11H2,1H3;1H
InChIKeyMIOXIZOVZXOVKA-UHFFFAOYSA-N
MW335.86 g/mol
LogP2.67
Rot. Bonds6

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride

2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride (PubChem CID 2997076) has the molecular formula C15H18ClN5S and a molecular weight of 335.86 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride
PubChem CID2997076
Molecular FormulaC15H18ClN5S
Molecular Weight335.86 g/mol
Exact Mass335.10
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1cccc2ccccc12
InChIInChI=1S/C15H17N5S.ClH/c1-20-15(17-18-19-20)21-10-9-16-11-13-7-4-6-12-5-2-3-8-14(12)13;/h2-8,16H,9-11H2,1H3;1H
InChIKeyMIOXIZOVZXOVKA-UHFFFAOYSA-N
XLogP2.67
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride (CID 2997076) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride is Cl.Cn1nnnc1SCCNCc1cccc2ccccc12.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride?
The InChIKey is MIOXIZOVZXOVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S.ClH/c1-20-15(17-18-19-20)21-10-9-16-11-13-7-4-6-12-5-2-3-8-14(12)13;/h2-8,16H,9-11H2,1H3;1H.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride?
2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride has a molecular weight of 335.86 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine;hydrochloride is sourced from PubChem (CID 2997076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).