2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine

C16H16F3N5OS — CID 17155039

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine
SMILESCn1nnnc1SCCNCc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C16H16F3N5OS/c1-24-15(21-22-23-24)26-8-7-20-10-13-5-6-14(25-13)11-3-2-4-12(9-11)16(17,18)19/h2-6,9,20H,7-8,10H2,1H3
InChIKeyAXNLXIWVDUEUCH-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.37
Rot. Bonds7

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine

2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine (PubChem CID 17155039) has the molecular formula C16H16F3N5OS and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine
PubChem CID17155039
Molecular FormulaC16H16F3N5OS
Molecular Weight383.40 g/mol
Exact Mass383.10
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine
SMILESCn1nnnc1SCCNCc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C16H16F3N5OS/c1-24-15(21-22-23-24)26-8-7-20-10-13-5-6-14(25-13)11-3-2-4-12(9-11)16(17,18)19/h2-6,9,20H,7-8,10H2,1H3
InChIKeyAXNLXIWVDUEUCH-UHFFFAOYSA-N
XLogP3.37
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine (CID 17155039) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine is Cn1nnnc1SCCNCc1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine?
The InChIKey is AXNLXIWVDUEUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5OS/c1-24-15(21-22-23-24)26-8-7-20-10-13-5-6-14(25-13)11-3-2-4-12(9-11)16(17,18)19/h2-6,9,20H,7-8,10H2,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine?
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine has a molecular weight of 383.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine is sourced from PubChem (CID 17155039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).