3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole

C17H16FN3OS — CID 17136942

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
SMILESCOCc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C17H16FN3OS/c1-22-11-16-19-20-17(21(16)15-5-3-2-4-6-15)23-12-13-7-9-14(18)10-8-13/h2-10H,11-12H2,1H3
InChIKeyOCNOYUWBHYYYRM-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.85
Rot. Bonds6

About 3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole

3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole (PubChem CID 17136942) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
PubChem CID17136942
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
SMILESCOCc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C17H16FN3OS/c1-22-11-16-19-20-17(21(16)15-5-3-2-4-6-15)23-12-13-7-9-14(18)10-8-13/h2-10H,11-12H2,1H3
InChIKeyOCNOYUWBHYYYRM-UHFFFAOYSA-N
XLogP3.85
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802007
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802009
3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18287203
4-(3,4-dichlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-1,2,4-triazole
CID 42802018
4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 1281995
3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407850
4-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 91634331
3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18230211
3-benzylsulfanyl-5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 18284726
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
4-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45473526
4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42802020

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole (CID 17136942) is 3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole is COCc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is OCNOYUWBHYYYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-22-11-16-19-20-17(21(16)15-5-3-2-4-6-15)23-12-13-7-9-14(18)10-8-13/h2-10H,11-12H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 329.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 17136942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).