3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole

C15H16FN3S — CID 112784520

IUPAC3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCC(=C)C)nnc1-c1ccccc1F
InChIInChI=1S/C15H16FN3S/c1-4-9-19-14(12-7-5-6-8-13(12)16)17-18-15(19)20-10-11(2)3/h4-8H,1-2,9-10H2,3H3
InChIKeyVQAXGDOLSQDUHC-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.94
Rot. Bonds6

About 3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole

3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 112784520) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID112784520
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Name3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCC(=C)C)nnc1-c1ccccc1F
InChIInChI=1S/C15H16FN3S/c1-4-9-19-14(12-7-5-6-8-13(12)16)17-18-15(19)20-10-11(2)3/h4-8H,1-2,9-10H2,3H3
InChIKeyVQAXGDOLSQDUHC-UHFFFAOYSA-N
XLogP3.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 112784473
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 5039036
N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784442
N-(ethylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784522
N-butan-2-yl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784474
N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 2105434
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-methylpentan-2-yl)acetamide
CID 112842521
3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112784411
N-(4-chlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3977427
N-[(4-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784651
N-(2-chlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4988859
N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784683

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (CID 112784520) is 3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCC(=C)C)nnc1-c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is VQAXGDOLSQDUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3S/c1-4-9-19-14(12-7-5-6-8-13(12)16)17-18-15(19)20-10-11(2)3/h4-8H,1-2,9-10H2,3H3.
What are the key properties of 3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 289.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 112784520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).