2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione

C17H24N4OS — CID 29426003

IUPAC2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(CN2C[C@@H](C)O[C@H](C)C2)c1=S
InChIInChI=1S/C17H24N4OS/c1-4-20-16(15-8-6-5-7-9-15)18-21(17(20)23)12-19-10-13(2)22-14(3)11-19/h5-9,13-14H,4,10-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyLUFHYZSOCNUYNA-ZIAGYGMSSA-N
MW332.47 g/mol
LogP3.17
Rot. Bonds4

About 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione

2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 29426003) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
PubChem CID29426003
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(CN2C[C@@H](C)O[C@H](C)C2)c1=S
InChIInChI=1S/C17H24N4OS/c1-4-20-16(15-8-6-5-7-9-15)18-21(17(20)23)12-19-10-13(2)22-14(3)11-19/h5-9,13-14H,4,10-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyLUFHYZSOCNUYNA-ZIAGYGMSSA-N
XLogP3.17
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione with MolForge

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
4-benzyl-5-(5-bromofuran-2-yl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione
CID 2106134
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
azepan-1-yl-[1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 9320138
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2108004
4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193533
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
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11925226
4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 78785988
2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 694669
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
3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 36694091

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione (CID 29426003) is 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione is CCn1c(-c2ccccc2)nn(CN2C[C@@H](C)O[C@H](C)C2)c1=S.
What is the InChIKey of 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is LUFHYZSOCNUYNA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-4-20-16(15-8-6-5-7-9-15)18-21(17(20)23)12-19-10-13(2)22-14(3)11-19/h5-9,13-14H,4,10-12H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 332.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 29426003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).