3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole

C20H20FN3O2S2 — CID 23407585

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCc1ccccc1F
InChIInChI=1S/C20H20FN3O2S2/c1-3-12-24-19(14-28(25,26)17-10-8-15(2)9-11-17)22-23-20(24)27-13-16-6-4-5-7-18(16)21/h3-11H,1,12-14H2,2H3
InChIKeyBYIAJTFJOFVMRH-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.18
Rot. Bonds8

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

3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 23407585) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID23407585
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCc1ccccc1F
InChIInChI=1S/C20H20FN3O2S2/c1-3-12-24-19(14-28(25,26)17-10-8-15(2)9-11-17)22-23-20(24)27-13-16-6-4-5-7-18(16)21/h3-11H,1,12-14H2,2H3
InChIKeyBYIAJTFJOFVMRH-UHFFFAOYSA-N
XLogP4.18
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-{[5-(allylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylbenzenesulfonamide
CID 3841620
4-[4-Methyl-5-(2-pyrrolidin-1-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-1-(toluene-4-sulfonyl)-piperidine
CID 3231972
4-methyl-N-{[4-methyl-5-(propylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
CID 3840561
N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
CID 2494891
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 6489531
3-[(3,4-Dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole
CID 71905720
3-Ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 71934683
3,4-Dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 75418963
3-{[(4-Chlorophenyl)sulfonyl]methyl}-5-[(4-fluorobenzyl)thio]-4-methyl-4h-1,2,4-triazole
CID 172907330
N-{2-[5-(Benzylsulfanyl)-4-methyl-1,2,4-triazol-3-YL]ethyl}-4-methylbenzenesulfonamide
CID 6489582
N-{[5-(Benzylsulfanyl)-4-methyl-1,2,4-triazol-3-YL]methyl}-3-(trifluoromethyl)benzenesulfonamide
CID 3232065
N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-3-fluorobenzenesulfonamide
CID 3232100

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole (CID 23407585) is 3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is BYIAJTFJOFVMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c1-3-12-24-19(14-28(25,26)17-10-8-15(2)9-11-17)22-23-20(24)27-13-16-6-4-5-7-18(16)21/h3-11H,1,12-14H2,2H3.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 417.53 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 23407585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).