3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole

C23H20FN3OS — CID 42799441

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3cccc(F)c3)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C23H20FN3OS/c1-16-5-3-8-20(13-16)27-22(18-9-11-21(28-2)12-10-18)25-26-23(27)29-15-17-6-4-7-19(24)14-17/h3-14H,15H2,1-2H3
InChIKeyXIPKPPKOCHVQRR-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.68
Rot. Bonds6

About 3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole

3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole (PubChem CID 42799441) has the molecular formula C23H20FN3OS and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
PubChem CID42799441
Molecular FormulaC23H20FN3OS
Molecular Weight405.50 g/mol
Exact Mass405.13
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3cccc(F)c3)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C23H20FN3OS/c1-16-5-3-8-20(13-16)27-22(18-9-11-21(28-2)12-10-18)25-26-23(27)29-15-17-6-4-7-19(24)14-17/h3-14H,15H2,1-2H3
InChIKeyXIPKPPKOCHVQRR-UHFFFAOYSA-N
XLogP5.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799376
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799445
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 931784
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799377
3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16577944
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole (CID 42799441) is 3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole is COc1ccc(-c2nnc(SCc3cccc(F)c3)n2-c2cccc(C)c2)cc1.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is XIPKPPKOCHVQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS/c1-16-5-3-8-20(13-16)27-22(18-9-11-21(28-2)12-10-18)25-26-23(27)29-15-17-6-4-7-19(24)14-17/h3-14H,15H2,1-2H3.
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole?
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 405.50 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 42799441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).