(4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium

C13H20N5OS+ — CID 7449437

IUPAC(4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
SMILESCCOc1ccc(C[NH2+]CCSc2nnnn2C)cc1
InChIInChI=1S/C13H19N5OS/c1-3-19-12-6-4-11(5-7-12)10-14-8-9-20-13-15-16-17-18(13)2/h4-7,14H,3,8-10H2,1-2H3/p+1
InChIKeyDBQGWDJJVSDFBU-UHFFFAOYSA-O
MW294.40 g/mol
LogP0.46
Rot. Bonds8

About (4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium

(4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium (PubChem CID 7449437) has the molecular formula C13H20N5OS+ and a molecular weight of 294.40 g/mol. Its IUPAC name is (4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium.

Molecular Properties

Compound Name(4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
PubChem CID7449437
Molecular FormulaC13H20N5OS+
Molecular Weight294.40 g/mol
Exact Mass294.14
IUPAC Name(4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
SMILESCCOc1ccc(C[NH2+]CCSc2nnnn2C)cc1
InChIInChI=1S/C13H19N5OS/c1-3-19-12-6-4-11(5-7-12)10-14-8-9-20-13-15-16-17-18(13)2/h4-7,14H,3,8-10H2,1-2H3/p+1
InChIKeyDBQGWDJJVSDFBU-UHFFFAOYSA-O
XLogP0.46
TPSA69.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-methyltetrazol-5-yl)sulfanylethyl-(pyridin-4-ylmethyl)azanium
CID 7005222
(3,4-diethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639828
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7450464
(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7248407
[4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine
CID 43530185
(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 7447666
2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine
CID 43530181
(5-bromo-2-ethoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 7447659
(5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride
CID 44664242
N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 88786569
(4-ethoxyphenyl)methyl-(pyridin-3-ylmethyl)azanium
CID 4090046
[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639858

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium?
The IUPAC name of (4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium (CID 7449437) is (4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium.
What is the SMILES notation for (4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium?
The canonical SMILES for (4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium is CCOc1ccc(C[NH2+]CCSc2nnnn2C)cc1.
What is the InChIKey of (4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium?
The InChIKey is DBQGWDJJVSDFBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N5OS/c1-3-19-12-6-4-11(5-7-12)10-14-8-9-20-13-15-16-17-18(13)2/h4-7,14H,3,8-10H2,1-2H3/p+1.
What are the key properties of (4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium?
(4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium has a molecular weight of 294.40 g/mol, XLogP of 0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium is sourced from PubChem (CID 7449437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).