N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine

C13H18FN5OS — CID 104795003

IUPACN-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine
SMILESCCNCCn1nnnc1SCc1cccc(OC)c1F
InChIInChI=1S/C13H18FN5OS/c1-3-15-7-8-19-13(16-17-18-19)21-9-10-5-4-6-11(20-2)12(10)14/h4-6,15H,3,7-9H2,1-2H3
InChIKeyLCFFJZZBBZCWMP-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.72
Rot. Bonds8

About N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine

N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine (PubChem CID 104795003) has the molecular formula C13H18FN5OS and a molecular weight of 311.39 g/mol. Its IUPAC name is N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine
PubChem CID104795003
Molecular FormulaC13H18FN5OS
Molecular Weight311.39 g/mol
Exact Mass311.12
IUPAC NameN-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine
SMILESCCNCCn1nnnc1SCc1cccc(OC)c1F
InChIInChI=1S/C13H18FN5OS/c1-3-15-7-8-19-13(16-17-18-19)21-9-10-5-4-6-11(20-2)12(10)14/h4-6,15H,3,7-9H2,1-2H3
InChIKeyLCFFJZZBBZCWMP-UHFFFAOYSA-N
XLogP1.72
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.72
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

2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanol
CID 104795012
2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine
CID 105375397
N-ethyl-2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethanamine
CID 114476900
methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate
CID 115465794
N-ethyl-2-[5-[2-(2-methylpropoxy)ethylsulfanyl]tetrazol-1-yl]ethanamine
CID 106458184
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485937
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292759
N-ethyl-2-[5-(2-propan-2-ylsulfonylethylsulfanyl)tetrazol-1-yl]ethanamine
CID 106731830
1-[(2-fluoro-3-methoxyphenyl)methyl]-5-methylpyrazole
CID 104794972
5-[(2-methoxyphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7647181
1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol
CID 81135186
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]cyclopropyl]methyl]ethanamine
CID 113453870

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine?
The IUPAC name of N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine (CID 104795003) is N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine.
What is the SMILES notation for N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine?
The canonical SMILES for N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine is CCNCCn1nnnc1SCc1cccc(OC)c1F.
What is the InChIKey of N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine?
The InChIKey is LCFFJZZBBZCWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN5OS/c1-3-15-7-8-19-13(16-17-18-19)21-9-10-5-4-6-11(20-2)12(10)14/h4-6,15H,3,7-9H2,1-2H3.
What are the key properties of N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine?
N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine has a molecular weight of 311.39 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine is sourced from PubChem (CID 104795003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).