2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride

C10H15ClN6S — CID 2978455

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1ccncc1
InChIInChI=1S/C10H14N6S.ClH/c1-16-10(13-14-15-16)17-7-6-12-8-9-2-4-11-5-3-9;/h2-5,12H,6-8H2,1H3;1H
InChIKeyGAGWDKFJVFFKPQ-UHFFFAOYSA-N
MW286.79 g/mol
LogP0.91
Rot. Bonds6

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride

2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride (PubChem CID 2978455) has the molecular formula C10H15ClN6S and a molecular weight of 286.79 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride
PubChem CID2978455
Molecular FormulaC10H15ClN6S
Molecular Weight286.79 g/mol
Exact Mass286.08
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1ccncc1
InChIInChI=1S/C10H14N6S.ClH/c1-16-10(13-14-15-16)17-7-6-12-8-9-2-4-11-5-3-9;/h2-5,12H,6-8H2,1H3;1H
InChIKeyGAGWDKFJVFFKPQ-UHFFFAOYSA-N
XLogP0.91
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 50.91
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 2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride (CID 2978455) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride is Cl.Cn1nnnc1SCCNCc1ccncc1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride?
The InChIKey is GAGWDKFJVFFKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6S.ClH/c1-16-10(13-14-15-16)17-7-6-12-8-9-2-4-11-5-3-9;/h2-5,12H,6-8H2,1H3;1H.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride?
2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride has a molecular weight of 286.79 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride is sourced from PubChem (CID 2978455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).