4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione

C17H24FN5OS — CID 9244494

IUPAC4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(N2CCOCC2)nn(CN(C)Cc2cccc(F)c2)c1=S
InChIInChI=1S/C17H24FN5OS/c1-3-22-16(21-7-9-24-10-8-21)19-23(17(22)25)13-20(2)12-14-5-4-6-15(18)11-14/h4-6,11H,3,7-10,12-13H2,1-2H3
InChIKeyVKGKZRJKMZTCNN-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.50
Rot. Bonds6

About 4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione

4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione (PubChem CID 9244494) has the molecular formula C17H24FN5OS and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
PubChem CID9244494
Molecular FormulaC17H24FN5OS
Molecular Weight365.48 g/mol
Exact Mass365.17
IUPAC Name4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(N2CCOCC2)nn(CN(C)Cc2cccc(F)c2)c1=S
InChIInChI=1S/C17H24FN5OS/c1-3-22-16(21-7-9-24-10-8-21)19-23(17(22)25)13-20(2)12-14-5-4-6-15(18)11-14/h4-6,11H,3,7-10,12-13H2,1-2H3
InChIKeyVKGKZRJKMZTCNN-UHFFFAOYSA-N
XLogP2.50
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione with MolForge

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 22109136
4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 47089136
3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 27393478
benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium
CID 9193023
1-[[(3-fluorophenyl)methyl-methylamino]methyl]-4,5,6-trimethyl-2-sulfanylidenepyridine-3-carbonitrile
CID 9170448
5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione
CID 16567414
1-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 110898141
4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 78785988
N-ethyl-1-(3-fluorophenyl)-3-methyl-3-morpholin-4-ylbutan-2-amine
CID 79052240
3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione
CID 2375552
(2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[methyl(2-morpholin-4-ylethyl)amino]propanamide
CID 95343013
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111286179

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione (CID 9244494) is 4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione is CCn1c(N2CCOCC2)nn(CN(C)Cc2cccc(F)c2)c1=S.
What is the InChIKey of 4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is VKGKZRJKMZTCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5OS/c1-3-22-16(21-7-9-24-10-8-21)19-23(17(22)25)13-20(2)12-14-5-4-6-15(18)11-14/h4-6,11H,3,7-10,12-13H2,1-2H3.
What are the key properties of 4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione?
4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 365.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9244494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).