3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole

C19H20FN3S — CID 126113371

IUPAC3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(Cc2ccccc2)nnc1SCc1cccc(F)c1
InChIInChI=1S/C19H20FN3S/c1-2-11-23-18(13-15-7-4-3-5-8-15)21-22-19(23)24-14-16-9-6-10-17(20)12-16/h3-10,12H,2,11,13-14H2,1H3
InChIKeyPWMJKFDQDIGDGL-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.71
Rot. Bonds7

About 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole

3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole (PubChem CID 126113371) has the molecular formula C19H20FN3S and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
PubChem CID126113371
Molecular FormulaC19H20FN3S
Molecular Weight341.46 g/mol
Exact Mass341.14
IUPAC Name3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(Cc2ccccc2)nnc1SCc1cccc(F)c1
InChIInChI=1S/C19H20FN3S/c1-2-11-23-18(13-15-7-4-3-5-8-15)21-22-19(23)24-14-16-9-6-10-17(20)12-16/h3-10,12H,2,11,13-14H2,1H3
InChIKeyPWMJKFDQDIGDGL-UHFFFAOYSA-N
XLogP4.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314009
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-benzyl-4-propyl-5-propylsulfanyl-1,2,4-triazole
CID 126108779
4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole
CID 17303702
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7124095
3-[(3-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724335
3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
CID 126100832
3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 1005737
3-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19716547
3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 126101845
N-benzyl-2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1316230
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole (CID 126113371) is 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole is CCCn1c(Cc2ccccc2)nnc1SCc1cccc(F)c1.
What is the InChIKey of 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The InChIKey is PWMJKFDQDIGDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3S/c1-2-11-23-18(13-15-7-4-3-5-8-15)21-22-19(23)24-14-16-9-6-10-17(20)12-16/h3-10,12H,2,11,13-14H2,1H3.
What are the key properties of 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole has a molecular weight of 341.46 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 126113371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).