3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole

C23H26FN3S — CID 142257279

IUPAC3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole
SMILESC=CCCCCc1nnc(SCc2ccc(F)cc2C)n1-c1cccc(C)c1
InChIInChI=1S/C23H26FN3S/c1-4-5-6-7-11-22-25-26-23(27(22)21-10-8-9-17(2)14-21)28-16-19-12-13-20(24)15-18(19)3/h4,8-10,12-15H,1,5-7,11,16H2,2-3H3
InChIKeyGMLGKIIINMMLTQ-UHFFFAOYSA-N
MW395.55 g/mol
LogP6.21
Rot. Bonds9

About 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole

3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole (PubChem CID 142257279) has the molecular formula C23H26FN3S and a molecular weight of 395.55 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole
PubChem CID142257279
Molecular FormulaC23H26FN3S
Molecular Weight395.55 g/mol
Exact Mass395.18
IUPAC Name3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole
SMILESC=CCCCCc1nnc(SCc2ccc(F)cc2C)n1-c1cccc(C)c1
InChIInChI=1S/C23H26FN3S/c1-4-5-6-7-11-22-25-26-23(27(22)21-10-8-9-17(2)14-21)28-16-19-12-13-20(24)15-18(19)3/h4,8-10,12-15H,1,5-7,11,16H2,2-3H3
InChIKeyGMLGKIIINMMLTQ-UHFFFAOYSA-N
XLogP6.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 142257378
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16514184
4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 59856044
5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
CID 59855948
N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
CID 142257174
5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol
CID 142257464
N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
CID 5140249
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799424
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazole
CID 7112553
3-cyclopropyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 42799265
5-[5-[(3,5-dimethylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
CID 59856133
6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4548045

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole (CID 142257279) is 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole is C=CCCCCc1nnc(SCc2ccc(F)cc2C)n1-c1cccc(C)c1.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is GMLGKIIINMMLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3S/c1-4-5-6-7-11-22-25-26-23(27(22)21-10-8-9-17(2)14-21)28-16-19-12-13-20(24)15-18(19)3/h4,8-10,12-15H,1,5-7,11,16H2,2-3H3.
What are the key properties of 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole?
3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 395.55 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 142257279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).