N-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C13H20ClN5S — CID 2966768

IUPACN-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCc1ccc(CNCCSc2nnnn2C)cc1.Cl
InChIInChI=1S/C13H19N5S.ClH/c1-3-11-4-6-12(7-5-11)10-14-8-9-19-13-15-16-17-18(13)2;/h4-7,14H,3,8-10H2,1-2H3;1H
InChIKeyZJOAOZOCMWVMOL-UHFFFAOYSA-N
MW313.86 g/mol
LogP2.08
Rot. Bonds7

About N-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 2966768) has the molecular formula C13H20ClN5S and a molecular weight of 313.86 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID2966768
Molecular FormulaC13H20ClN5S
Molecular Weight313.86 g/mol
Exact Mass313.11
IUPAC NameN-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCc1ccc(CNCCSc2nnnn2C)cc1.Cl
InChIInChI=1S/C13H19N5S.ClH/c1-3-11-4-6-12(7-5-11)10-14-8-9-19-13-15-16-17-18(13)2;/h4-7,14H,3,8-10H2,1-2H3;1H
InChIKeyZJOAOZOCMWVMOL-UHFFFAOYSA-N
XLogP2.08
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.86
LogP ≤ 52.08
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 N-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 2966768) is N-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is CCc1ccc(CNCCSc2nnnn2C)cc1.Cl.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is ZJOAOZOCMWVMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S.ClH/c1-3-11-4-6-12(7-5-11)10-14-8-9-19-13-15-16-17-18(13)2;/h4-7,14H,3,8-10H2,1-2H3;1H.
What are the key properties of N-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 313.86 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 2966768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).