N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C17H20BrN5OS — CID 17056385

IUPACN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCc1cc(-c2ccc(CNCCCSc3nnnn3C)o2)ccc1Br
InChIInChI=1S/C17H20BrN5OS/c1-12-10-13(4-6-15(12)18)16-7-5-14(24-16)11-19-8-3-9-25-17-20-21-22-23(17)2/h4-7,10,19H,3,8-9,11H2,1-2H3
InChIKeyQSPBIUHMQLUDDO-UHFFFAOYSA-N
MW422.35 g/mol
LogP3.81
Rot. Bonds8

About N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 17056385) has the molecular formula C17H20BrN5OS and a molecular weight of 422.35 g/mol. Its IUPAC name is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID17056385
Molecular FormulaC17H20BrN5OS
Molecular Weight422.35 g/mol
Exact Mass421.06
IUPAC NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCc1cc(-c2ccc(CNCCCSc3nnnn3C)o2)ccc1Br
InChIInChI=1S/C17H20BrN5OS/c1-12-10-13(4-6-15(12)18)16-7-5-14(24-16)11-19-8-3-9-25-17-20-21-22-23(17)2/h4-7,10,19H,3,8-9,11H2,1-2H3
InChIKeyQSPBIUHMQLUDDO-UHFFFAOYSA-N
XLogP3.81
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 53.81
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 N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 17056385) is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is Cc1cc(-c2ccc(CNCCCSc3nnnn3C)o2)ccc1Br.
What is the InChIKey of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is QSPBIUHMQLUDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5OS/c1-12-10-13(4-6-15(12)18)16-7-5-14(24-16)11-19-8-3-9-25-17-20-21-22-23(17)2/h4-7,10,19H,3,8-9,11H2,1-2H3.
What are the key properties of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 422.35 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 17056385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).