N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

C20H17Br2N5OS — CID 17213098

IUPACN-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESBrc1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)c(Br)c1
InChIInChI=1S/C20H17Br2N5OS/c21-14-6-8-17(18(22)12-14)19-9-7-16(28-19)13-23-10-11-29-20-24-25-26-27(20)15-4-2-1-3-5-15/h1-9,12,23H,10-11,13H2
InChIKeyDEIDFNUZPUCIHU-UHFFFAOYSA-N
MW535.27 g/mol
LogP5.33
Rot. Bonds8

About N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (PubChem CID 17213098) has the molecular formula C20H17Br2N5OS and a molecular weight of 535.27 g/mol. Its IUPAC name is N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
PubChem CID17213098
Molecular FormulaC20H17Br2N5OS
Molecular Weight535.27 g/mol
Exact Mass532.95
IUPAC NameN-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESBrc1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)c(Br)c1
InChIInChI=1S/C20H17Br2N5OS/c21-14-6-8-17(18(22)12-14)19-9-7-16(28-19)13-23-10-11-29-20-24-25-26-27(20)15-4-2-1-3-5-15/h1-9,12,23H,10-11,13H2
InChIKeyDEIDFNUZPUCIHU-UHFFFAOYSA-N
XLogP5.33
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.27
LogP ≤ 55.33
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
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123316
(1S)-1-[4-[5-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]phenyl]ethanol
CID 8639555
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17056498
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17056325
methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride
CID 17333417
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333264
2-[[5-(2,4-dibromophenyl)furan-2-yl]methylamino]acetic acid
CID 66527849
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724734
N-[(1-methylindol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 125114504
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 6485916
N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine
CID 62578094

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (CID 17213098) is N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is Brc1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)c(Br)c1.
What is the InChIKey of N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is DEIDFNUZPUCIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2N5OS/c21-14-6-8-17(18(22)12-14)19-9-7-16(28-19)13-23-10-11-29-20-24-25-26-27(20)15-4-2-1-3-5-15/h1-9,12,23H,10-11,13H2.
What are the key properties of N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 535.27 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 17213098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).