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

C21H22FN5OS — CID 78849101

IUPAC2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESC=CCn1c(-c2cccnc2)nn(CN2CCOC(c3ccc(F)cc3)C2)c1=S
InChIInChI=1S/C21H22FN5OS/c1-2-10-26-20(17-4-3-9-23-13-17)24-27(21(26)29)15-25-11-12-28-19(14-25)16-5-7-18(22)8-6-16/h2-9,13,19H,1,10-12,14-15H2
InChIKeyININDAZVQZYGQK-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.83
Rot. Bonds6

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

2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 78849101) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID78849101
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESC=CCn1c(-c2cccnc2)nn(CN2CCOC(c3ccc(F)cc3)C2)c1=S
InChIInChI=1S/C21H22FN5OS/c1-2-10-26-20(17-4-3-9-23-13-17)24-27(21(26)29)15-25-11-12-28-19(14-25)16-5-7-18(22)8-6-16/h2-9,13,19H,1,10-12,14-15H2
InChIKeyININDAZVQZYGQK-UHFFFAOYSA-N
XLogP3.83
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78905519
2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 30807734
4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78849024
4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 134020098
4-[4-(difluoromethylsulfanyl)phenyl]-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 25354675
(2S)-2-(4-fluorophenyl)-4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]morpholine
CID 95158235
4,5-dicyclopropyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazole-3-thione
CID 42949677
4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide
CID 47088132
methyl (2R)-4-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233591
2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78857897
5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 55859937
2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9324593

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 78849101) is 2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is C=CCn1c(-c2cccnc2)nn(CN2CCOC(c3ccc(F)cc3)C2)c1=S.
What is the InChIKey of 2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is ININDAZVQZYGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-2-10-26-20(17-4-3-9-23-13-17)24-27(21(26)29)15-25-11-12-28-19(14-25)16-5-7-18(22)8-6-16/h2-9,13,19H,1,10-12,14-15H2.
What are the key properties of 2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 411.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 78849101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).