2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine

C11H14N6O2S — CID 4719571

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine
SMILESCn1nnnc1SCCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N6O2S/c1-16-11(13-14-15-16)20-6-5-12-8-9-3-2-4-10(7-9)17(18)19/h2-4,7,12H,5-6,8H2,1H3
InChIKeyTZYAZKBYJLLSGS-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.00
Rot. Bonds7

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine

2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine (PubChem CID 4719571) has the molecular formula C11H14N6O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine
PubChem CID4719571
Molecular FormulaC11H14N6O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine
SMILESCn1nnnc1SCCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N6O2S/c1-16-11(13-14-15-16)20-6-5-12-8-9-3-2-4-10(7-9)17(18)19/h2-4,7,12H,5-6,8H2,1H3
InChIKeyTZYAZKBYJLLSGS-UHFFFAOYSA-N
XLogP1.00
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333301
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
CID 17206272
N-[(4-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17291661
N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
CID 53346680
N-[(4-methylsulfanylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 2996892
N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 2976228
N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide
CID 2104328
N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4722402
N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine
CID 61069254
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584875
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718796
N,N-diethyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]aniline;hydrochloride
CID 6458712

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine (CID 4719571) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine is Cn1nnnc1SCCNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine?
The InChIKey is TZYAZKBYJLLSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S/c1-16-11(13-14-15-16)20-6-5-12-8-9-3-2-4-10(7-9)17(18)19/h2-4,7,12H,5-6,8H2,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine?
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine has a molecular weight of 294.34 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 4719571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).