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

C24H22FN3S — CID 7206291

IUPAC3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C24H22FN3S/c1-16-9-12-20(13-10-16)28-23(21-6-4-5-7-22(21)25)26-27-24(28)29-15-19-14-17(2)8-11-18(19)3/h4-14H,15H2,1-3H3
InChIKeyPQVCHZAALRYAMR-UHFFFAOYSA-N
MW403.53 g/mol
LogP6.29
Rot. Bonds5

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

3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole (PubChem CID 7206291) has the molecular formula C24H22FN3S and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
PubChem CID7206291
Molecular FormulaC24H22FN3S
Molecular Weight403.53 g/mol
Exact Mass403.15
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C24H22FN3S/c1-16-9-12-20(13-10-16)28-23(21-6-4-5-7-22(21)25)26-27-24(28)29-15-19-14-17(2)8-11-18(19)3/h4-14H,15H2,1-3H3
InChIKeyPQVCHZAALRYAMR-UHFFFAOYSA-N
XLogP6.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206691
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799287
4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 3770876
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 2038918
5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 51330273
2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine
CID 2037386
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799400
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2696301
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7212038
4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 5181401
1-(azepan-1-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2595778

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole (CID 7206291) is 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2ccccc2F)cc1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is PQVCHZAALRYAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3S/c1-16-9-12-20(13-10-16)28-23(21-6-4-5-7-22(21)25)26-27-24(28)29-15-19-14-17(2)8-11-18(19)3/h4-14H,15H2,1-3H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole?
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 403.53 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 7206291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).