N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C20H20ClN5OS — CID 17060084

IUPACN-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.c1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)cc1
InChIInChI=1S/C20H19N5OS.ClH/c1-3-7-16(8-4-1)19-12-11-18(26-19)15-21-13-14-27-20-22-23-24-25(20)17-9-5-2-6-10-17;/h1-12,21H,13-15H2;1H
InChIKeyDXBYKEGLUUPHAY-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.23
Rot. Bonds8

About N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17060084) has the molecular formula C20H20ClN5OS and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17060084
Molecular FormulaC20H20ClN5OS
Molecular Weight413.93 g/mol
Exact Mass413.11
IUPAC NameN-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.c1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)cc1
InChIInChI=1S/C20H19N5OS.ClH/c1-3-7-16(8-4-1)19-12-11-18(26-19)15-21-13-14-27-20-22-23-24-25(20)17-9-5-2-6-10-17;/h1-12,21H,13-15H2;1H
InChIKeyDXBYKEGLUUPHAY-UHFFFAOYSA-N
XLogP4.23
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.23
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

(1S)-1-[4-[5-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]phenyl]ethanol
CID 8639555
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123316
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 17213098
methyl 4-[5-[[3-(1-phenyltetrazol-5-yl)sulfanylpropylamino]methyl]furan-2-yl]benzoate;hydrochloride
CID 17333417
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17056325
N-[(1-methylindol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 125114504
N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine
CID 62578094
N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62577878
N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333301
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-phenyltetrazol-5-amine
CID 9339433
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17296091
(Z)-3-phenyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]prop-2-en-1-amine
CID 98438129

Frequently Asked Questions

What is the IUPAC name of N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17060084) is N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is Cl.c1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)cc1.
What is the InChIKey of N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is DXBYKEGLUUPHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS.ClH/c1-3-7-16(8-4-1)19-12-11-18(26-19)15-21-13-14-27-20-22-23-24-25(20)17-9-5-2-6-10-17;/h1-12,21H,13-15H2;1H.
What are the key properties of N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 413.93 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17060084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).