2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C21H24FN5OS — CID 30807734

IUPAC2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCCn1c(-c2ccncc2)nn(CN2CCO[C@@H](c3ccc(F)cc3)C2)c1=S
InChIInChI=1S/C21H24FN5OS/c1-2-11-26-20(17-7-9-23-10-8-17)24-27(21(26)29)15-25-12-13-28-19(14-25)16-3-5-18(22)6-4-16/h3-10,19H,2,11-15H2,1H3/t19-/m1/s1
InChIKeyQVNOQAXGHJJQPB-LJQANCHMSA-N
MW413.52 g/mol
LogP4.06
Rot. Bonds6

About 2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 30807734) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID30807734
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCCn1c(-c2ccncc2)nn(CN2CCO[C@@H](c3ccc(F)cc3)C2)c1=S
InChIInChI=1S/C21H24FN5OS/c1-2-11-26-20(17-7-9-23-10-8-17)24-27(21(26)29)15-25-12-13-28-19(14-25)16-3-5-18(22)6-4-16/h3-10,19H,2,11-15H2,1H3/t19-/m1/s1
InChIKeyQVNOQAXGHJJQPB-LJQANCHMSA-N
XLogP4.06
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.06
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

4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 134020098
(2S)-2-(4-fluorophenyl)-4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]morpholine
CID 95158235
2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78849101
4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione
CID 42949677
2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
CID 124839097
2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17461908
2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78905519
4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 25347826
1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone
CID 55464170
4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27084746
2-(4-fluorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]morpholine
CID 126771666
2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 34890152

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 30807734) is 2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCCn1c(-c2ccncc2)nn(CN2CCO[C@@H](c3ccc(F)cc3)C2)c1=S.
What is the InChIKey of 2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is QVNOQAXGHJJQPB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-2-11-26-20(17-7-9-23-10-8-17)24-27(21(26)29)15-25-12-13-28-19(14-25)16-3-5-18(22)6-4-16/h3-10,19H,2,11-15H2,1H3/t19-/m1/s1.
What are the key properties of 2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 413.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 30807734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).