4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione

C20H23BrN4O2S — CID 2106134

IUPAC4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione
SMILESC[C@@H]1CN(Cn2nc(-c3ccc(Br)o3)n(Cc3ccccc3)c2=S)C[C@H](C)O1
InChIInChI=1S/C20H23BrN4O2S/c1-14-10-23(11-15(2)26-14)13-25-20(28)24(12-16-6-4-3-5-7-16)19(22-25)17-8-9-18(21)27-17/h3-9,14-15H,10-13H2,1-2H3/t14-,15+
InChIKeyONCOGRPIPFREAS-GASCZTMLSA-N
MW463.40 g/mol
LogP4.55
Rot. Bonds5

About 4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione

4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 2106134) has the molecular formula C20H23BrN4O2S and a molecular weight of 463.40 g/mol. Its IUPAC name is 4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID2106134
Molecular FormulaC20H23BrN4O2S
Molecular Weight463.40 g/mol
Exact Mass462.07
IUPAC Name4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione
SMILESC[C@@H]1CN(Cn2nc(-c3ccc(Br)o3)n(Cc3ccccc3)c2=S)C[C@H](C)O1
InChIInChI=1S/C20H23BrN4O2S/c1-14-10-23(11-15(2)26-14)13-25-20(28)24(12-16-6-4-3-5-7-16)19(22-25)17-8-9-18(21)27-17/h3-9,14-15H,10-13H2,1-2H3/t14-,15+
InChIKeyONCOGRPIPFREAS-GASCZTMLSA-N
XLogP4.55
TPSA48.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 29426003
4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 134007567
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2108004
5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 7298046
4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 2119103
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione
CID 2341576
4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 35931416
3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 36694091
5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione
CID 2460774
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 9248909
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
CID 2342737

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione (CID 2106134) is 4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione is C[C@@H]1CN(Cn2nc(-c3ccc(Br)o3)n(Cc3ccccc3)c2=S)C[C@H](C)O1.
What is the InChIKey of 4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is ONCOGRPIPFREAS-GASCZTMLSA-N. The full InChI is InChI=1S/C20H23BrN4O2S/c1-14-10-23(11-15(2)26-14)13-25-20(28)24(12-16-6-4-3-5-7-16)19(22-25)17-8-9-18(21)27-17/h3-9,14-15H,10-13H2,1-2H3/t14-,15+.
What are the key properties of 4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione?
4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 463.40 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 2106134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).