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

C16H14FN3S — CID 6957225

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C16H14FN3S/c1-12-18-19-16(20(12)14-8-3-2-4-9-14)21-11-13-7-5-6-10-15(13)17/h2-10H,11H2,1H3
InChIKeyCATYUVKZNUOQOS-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.01
Rot. Bonds4

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

3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole (PubChem CID 6957225) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole
PubChem CID6957225
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C16H14FN3S/c1-12-18-19-16(20(12)14-8-3-2-4-9-14)21-11-13-7-5-6-10-15(13)17/h2-10H,11H2,1H3
InChIKeyCATYUVKZNUOQOS-UHFFFAOYSA-N
XLogP4.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
3-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2216369
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
3-ethylsulfanyl-5-methyl-4-phenyl-1,2,4-triazole
CID 7205487
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 82044169
N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 851521
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
3-(benzenesulfonylmethyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406812
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole
CID 1313920
3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841245

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole (CID 6957225) is 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole is Cc1nnc(SCc2ccccc2F)n1-c1ccccc1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole?
The InChIKey is CATYUVKZNUOQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c1-12-18-19-16(20(12)14-8-3-2-4-9-14)21-11-13-7-5-6-10-15(13)17/h2-10H,11H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole?
3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole has a molecular weight of 299.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 6957225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).