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

C17H16FN3S — CID 7207739

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(C)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C17H16FN3S/c1-12-5-3-4-6-16(12)21-13(2)19-20-17(21)22-11-14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3
InChIKeyZURJLGQMKGIXOK-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.32
Rot. Bonds4

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

3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 7207739) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID7207739
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(C)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C17H16FN3S/c1-12-5-3-4-6-16(12)21-13(2)19-20-17(21)22-11-14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3
InChIKeyZURJLGQMKGIXOK-UHFFFAOYSA-N
XLogP4.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 60558736
3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7846280
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 41425745
4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 42980625
4-(4-fluorophenyl)-3-methyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126096387
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42798544
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7207755
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7124095
3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 86815189
3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
CID 936287
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 40550171

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (CID 7207739) is 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-n1c(C)nnc1SCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is ZURJLGQMKGIXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c1-12-5-3-4-6-16(12)21-13(2)19-20-17(21)22-11-14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 313.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 7207739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).