N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

C21H20BrN5OS — CID 17123316

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESBrc1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)cc1
InChIInChI=1S/C21H20BrN5OS/c22-17-9-7-16(8-10-17)20-12-11-19(28-20)15-23-13-4-14-29-21-24-25-26-27(21)18-5-2-1-3-6-18/h1-3,5-12,23H,4,13-15H2
InChIKeyGUONVHVGXBZHGQ-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.96
Rot. Bonds9

About N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 17123316) has the molecular formula C21H20BrN5OS and a molecular weight of 470.40 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID17123316
Molecular FormulaC21H20BrN5OS
Molecular Weight470.40 g/mol
Exact Mass469.06
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESBrc1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)cc1
InChIInChI=1S/C21H20BrN5OS/c22-17-9-7-16(8-10-17)20-12-11-19(28-20)15-23-13-4-14-29-21-24-25-26-27(21)18-5-2-1-3-6-18/h1-3,5-12,23H,4,13-15H2
InChIKeyGUONVHVGXBZHGQ-UHFFFAOYSA-N
XLogP4.96
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.96
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

N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17060084
methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride
CID 17333417
(1S)-1-[4-[5-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]phenyl]ethanol
CID 8639555
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 17213098
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17056385
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17056384
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17056498
N-[(3,4-dichlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725371
N-(2-methoxyethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 62578744
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
CID 62579162
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17056325

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (CID 17123316) is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is Brc1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)cc1.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is GUONVHVGXBZHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5OS/c22-17-9-7-16(8-10-17)20-12-11-19(28-20)15-23-13-4-14-29-21-24-25-26-27(21)18-5-2-1-3-6-18/h1-3,5-12,23H,4,13-15H2.
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 470.40 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 17123316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).