N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C12H18ClN5OS — CID 2984676

IUPACN-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCOc1cccc(CNCCSc2nnnn2C)c1.Cl
InChIInChI=1S/C12H17N5OS.ClH/c1-17-12(14-15-16-17)19-7-6-13-9-10-4-3-5-11(8-10)18-2;/h3-5,8,13H,6-7,9H2,1-2H3;1H
InChIKeyULRDMYXZBZYYRW-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.52
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 2984676) has the molecular formula C12H18ClN5OS and a molecular weight of 315.83 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID2984676
Molecular FormulaC12H18ClN5OS
Molecular Weight315.83 g/mol
Exact Mass315.09
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCOc1cccc(CNCCSc2nnnn2C)c1.Cl
InChIInChI=1S/C12H17N5OS.ClH/c1-17-12(14-15-16-17)19-7-6-13-9-10-4-3-5-11(8-10)18-2;/h3-5,8,13H,6-7,9H2,1-2H3;1H
InChIKeyULRDMYXZBZYYRW-UHFFFAOYSA-N
XLogP1.52
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.52
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 N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 2984676) is N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is COc1cccc(CNCCSc2nnnn2C)c1.Cl.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is ULRDMYXZBZYYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS.ClH/c1-17-12(14-15-16-17)19-7-6-13-9-10-4-3-5-11(8-10)18-2;/h3-5,8,13H,6-7,9H2,1-2H3;1H.
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 315.83 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 2984676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).