2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine

C12H17N5OS — CID 43530181

IUPAC2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine
SMILESCn1nnnc1SCCOc1ccc(CCN)cc1
InChIInChI=1S/C12H17N5OS/c1-17-12(14-15-16-17)19-9-8-18-11-4-2-10(3-5-11)6-7-13/h2-5H,6-9,13H2,1H3
InChIKeyUPGKHODPQZJDTQ-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.88
Rot. Bonds7

About 2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine

2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine (PubChem CID 43530181) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine
PubChem CID43530181
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine
SMILESCn1nnnc1SCCOc1ccc(CCN)cc1
InChIInChI=1S/C12H17N5OS/c1-17-12(14-15-16-17)19-9-8-18-11-4-2-10(3-5-11)6-7-13/h2-5H,6-9,13H2,1H3
InChIKeyUPGKHODPQZJDTQ-UHFFFAOYSA-N
XLogP0.88
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine
CID 43530185
[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]methanamine
CID 43530184
2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine
CID 115383238
(4-ethoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium
CID 7449437
2-[4-(2-pyridin-2-ylsulfanylethoxy)phenyl]ethanamine
CID 43530482
5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole
CID 47115035
2-[4-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]ethanamine
CID 60874221
4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline
CID 43366334
2-[4-[7-[4-(2-aminoethyl)phenoxy]heptoxy]phenyl]ethanamine
CID 138454042
2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid
CID 43532400
1-methyl-5-[(1-methyltetrazol-5-yl)sulfanylmethylsulfanyl]tetrazole
CID 1281683
3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid
CID 76908825

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine?
The IUPAC name of 2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine (CID 43530181) is 2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine?
The canonical SMILES for 2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine is Cn1nnnc1SCCOc1ccc(CCN)cc1.
What is the InChIKey of 2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine?
The InChIKey is UPGKHODPQZJDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-17-12(14-15-16-17)19-9-8-18-11-4-2-10(3-5-11)6-7-13/h2-5H,6-9,13H2,1H3.
What are the key properties of 2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine?
2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine has a molecular weight of 279.37 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine is sourced from PubChem (CID 43530181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).