(5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium

C14H21BrN5OS+ — CID 7447659

IUPAC(5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCCOc1ccc(Br)cc1C[NH2+]CCCSc1nnnn1C
InChIInChI=1S/C14H20BrN5OS/c1-3-21-13-6-5-12(15)9-11(13)10-16-7-4-8-22-14-17-18-19-20(14)2/h5-6,9,16H,3-4,7-8,10H2,1-2H3/p+1
InChIKeyOJDFEVNMAVBJNW-UHFFFAOYSA-O
MW387.33 g/mol
LogP1.62
Rot. Bonds9

About (5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium

(5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium (PubChem CID 7447659) has the molecular formula C14H21BrN5OS+ and a molecular weight of 387.33 g/mol. Its IUPAC name is (5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium.

Molecular Properties

Compound Name(5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
PubChem CID7447659
Molecular FormulaC14H21BrN5OS+
Molecular Weight387.33 g/mol
Exact Mass386.06
IUPAC Name(5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCCOc1ccc(Br)cc1C[NH2+]CCCSc1nnnn1C
InChIInChI=1S/C14H20BrN5OS/c1-3-21-13-6-5-12(15)9-11(13)10-16-7-4-8-22-14-17-18-19-20(14)2/h5-6,9,16H,3-4,7-8,10H2,1-2H3/p+1
InChIKeyOJDFEVNMAVBJNW-UHFFFAOYSA-O
XLogP1.62
TPSA69.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 51.62
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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Related Compounds

(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639828
(5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride
CID 44664242
(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 7447666
(4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7449437
[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639858
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17055284
N-[(2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485942
(2,6-dichlorophenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639757
(4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639643
N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718433
(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639631
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060139

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The IUPAC name of (5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium (CID 7447659) is (5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium.
What is the SMILES notation for (5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The canonical SMILES for (5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium is CCOc1ccc(Br)cc1C[NH2+]CCCSc1nnnn1C.
What is the InChIKey of (5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The InChIKey is OJDFEVNMAVBJNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20BrN5OS/c1-3-21-13-6-5-12(15)9-11(13)10-16-7-4-8-22-14-17-18-19-20(14)2/h5-6,9,16H,3-4,7-8,10H2,1-2H3/p+1.
What are the key properties of (5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
(5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium has a molecular weight of 387.33 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium is sourced from PubChem (CID 7447659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).