N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C16H17ClN6O2S — CID 17333301

IUPACN-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(CNCCSc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C16H16N6O2S.ClH/c23-22(24)15-8-4-5-13(11-15)12-17-9-10-25-16-18-19-20-21(16)14-6-2-1-3-7-14;/h1-8,11,17H,9-10,12H2;1H
InChIKeyMDJJMGNCPKOUIX-UHFFFAOYSA-N
MW392.87 g/mol
LogP2.87
Rot. Bonds8

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

N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17333301) has the molecular formula C16H17ClN6O2S and a molecular weight of 392.87 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17333301
Molecular FormulaC16H17ClN6O2S
Molecular Weight392.87 g/mol
Exact Mass392.08
IUPAC NameN-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(CNCCSc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C16H16N6O2S.ClH/c23-22(24)15-8-4-5-13(11-15)12-17-9-10-25-16-18-19-20-21(16)14-6-2-1-3-7-14;/h1-8,11,17H,9-10,12H2;1H
InChIKeyMDJJMGNCPKOUIX-UHFFFAOYSA-N
XLogP2.87
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 52.87
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

2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 4719571
5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319142
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 6485916
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17158638
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212372
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
CID 17206272
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
N-[(9-ethylcarbazol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333317
N-[(3,4-dichlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725371
3-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17213637
N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17060084

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17333301) is N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is Cl.O=[N+]([O-])c1cccc(CNCCSc2nnnn2-c2ccccc2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is MDJJMGNCPKOUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S.ClH/c23-22(24)15-8-4-5-13(11-15)12-17-9-10-25-16-18-19-20-21(16)14-6-2-1-3-7-14;/h1-8,11,17H,9-10,12H2;1H.
What are the key properties of N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 392.87 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17333301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).