N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine

C12H14N6OS — CID 107806576

IUPACN-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnnn1-c1ccc2ncsc2c1
InChIInChI=1S/C12H14N6OS/c1-19-5-4-13-7-12-15-16-17-18(12)9-2-3-10-11(6-9)20-8-14-10/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyYJUSCPICFGPCGG-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.01
Rot. Bonds6

About N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine

N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine (PubChem CID 107806576) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
PubChem CID107806576
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC NameN-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnnn1-c1ccc2ncsc2c1
InChIInChI=1S/C12H14N6OS/c1-19-5-4-13-7-12-15-16-17-18(12)9-2-3-10-11(6-9)20-8-14-10/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyYJUSCPICFGPCGG-UHFFFAOYSA-N
XLogP1.01
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 65473404
N-[[1-(4-iodophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 55109241
N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107579337
N-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62737942
N-[[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 65499863
N-[[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107639463
N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737780
N-[[1-(2,4-dichlorophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62737012
N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 107806577
N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62761180
2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline
CID 107806544
N-[[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107464810

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine (CID 107806576) is N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine is COCCNCc1nnnn1-c1ccc2ncsc2c1.
What is the InChIKey of N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is YJUSCPICFGPCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c1-19-5-4-13-7-12-15-16-17-18(12)9-2-3-10-11(6-9)20-8-14-10/h2-3,6,8,13H,4-5,7H2,1H3.
What are the key properties of N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine?
N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 290.35 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107806576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).