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

C22H16F3N3S — CID 7206691

IUPAC3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3cc(F)ccc3F)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C22H16F3N3S/c1-14-6-9-17(10-7-14)28-21(18-4-2-3-5-20(18)25)26-27-22(28)29-13-15-12-16(23)8-11-19(15)24/h2-12H,13H2,1H3
InChIKeyBCOZNGOBRSWEGO-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.95
Rot. Bonds5

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

3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole (PubChem CID 7206691) has the molecular formula C22H16F3N3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
PubChem CID7206691
Molecular FormulaC22H16F3N3S
Molecular Weight411.45 g/mol
Exact Mass411.10
IUPAC Name3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3cc(F)ccc3F)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C22H16F3N3S/c1-14-6-9-17(10-7-14)28-21(18-4-2-3-5-20(18)25)26-27-22(28)29-13-15-12-16(23)8-11-19(15)24/h2-12H,13H2,1H3
InChIKeyBCOZNGOBRSWEGO-UHFFFAOYSA-N
XLogP5.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799400
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7212038
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206291
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 51330273
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 7207040
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole
CID 7112553
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 42798509
4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 5181401
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazole
CID 42798614

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole (CID 7206691) is 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-n2c(SCc3cc(F)ccc3F)nnc2-c2ccccc2F)cc1.
What is the InChIKey of 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is BCOZNGOBRSWEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3S/c1-14-6-9-17(10-7-14)28-21(18-4-2-3-5-20(18)25)26-27-22(28)29-13-15-12-16(23)8-11-19(15)24/h2-12H,13H2,1H3.
What are the key properties of 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole?
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 411.45 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 7206691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).