4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine

C15H19FN4OS — CID 1088719

IUPAC4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCn1c(CN2CCOCC2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C15H19FN4OS/c1-19-14(10-20-6-8-21-9-7-20)17-18-15(19)22-11-12-2-4-13(16)5-3-12/h2-5H,6-11H2,1H3
InChIKeyMLJRKEQPXXDLIP-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.08
Rot. Bonds5

About 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine

4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 1088719) has the molecular formula C15H19FN4OS and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID1088719
Molecular FormulaC15H19FN4OS
Molecular Weight322.41 g/mol
Exact Mass322.13
IUPAC Name4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCn1c(CN2CCOCC2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C15H19FN4OS/c1-19-14(10-20-6-8-21-9-7-20)17-18-15(19)22-11-12-2-4-13(16)5-3-12/h2-5H,6-11H2,1H3
InChIKeyMLJRKEQPXXDLIP-UHFFFAOYSA-N
XLogP2.08
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-{[(5-benzyl-4-propyl-4H-1,2,4-triazol-3-yl)thio]acetyl}morpholine
CID 1315922
4-({5-[(3-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 1088720
2-[[5-Benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 3149071
2-(5-Benzyl-4-butyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 3181027
4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(E)-3-phenylprop-2-enyl]piperidine
CID 45489146
2-{[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 649548
2-(5-Benzyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 650578
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-morpholine
CID 900766
4-({[5-(2-phenylethyl)-4-propyl-4H-1,2,4-triazol-3-yl]thio}acetyl)morpholine
CID 1021608
3-Benzylsulfanyl-5-methyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazole
CID 3168424
4-methyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl2-(4-morpholinyl)-2-oxoethylsulfide
CID 838604
4-({[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 900767

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine (CID 1088719) is 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine is Cn1c(CN2CCOCC2)nnc1SCc1ccc(F)cc1.
What is the InChIKey of 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is MLJRKEQPXXDLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4OS/c1-19-14(10-20-6-8-21-9-7-20)17-18-15(19)22-11-12-2-4-13(16)5-3-12/h2-5H,6-11H2,1H3.
What are the key properties of 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 322.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 1088719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).