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

C20H21FN4OS — CID 1281995

IUPAC4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESFc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H21FN4OS/c21-17-8-6-16(7-9-17)15-27-20-23-22-19(14-24-10-12-26-13-11-24)25(20)18-4-2-1-3-5-18/h1-9H,10-15H2
InChIKeyYFDPWQKKUHMUOG-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.53
Rot. Bonds6

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

4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 1281995) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID1281995
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESFc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H21FN4OS/c21-17-8-6-16(7-9-17)15-27-20-23-22-19(14-24-10-12-26-13-11-24)25(20)18-4-2-1-3-5-18/h1-9H,10-15H2
InChIKeyYFDPWQKKUHMUOG-UHFFFAOYSA-N
XLogP3.53
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126223801
4-[[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126216278
3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 17136942
N-(4-ethylphenyl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1211198
2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46458739
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
4-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45473526
2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1167905
1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 2995616
3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18287203
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2983941

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine (CID 1281995) is 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine is Fc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is YFDPWQKKUHMUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c21-17-8-6-16(7-9-17)15-27-20-23-22-19(14-24-10-12-26-13-11-24)25(20)18-4-2-1-3-5-18/h1-9H,10-15H2.
What are the key properties of 4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 384.48 g/mol, XLogP of 3.53, 6 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-phenyl-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 1281995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).