3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole

C20H19F2N3O3S2 — CID 112802975

IUPAC3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(S(=O)(=O)C(F)F)cc2)nnc1-c1ccccc1OC
InChIInChI=1S/C20H19F2N3O3S2/c1-3-12-25-18(16-6-4-5-7-17(16)28-2)23-24-20(25)29-13-14-8-10-15(11-9-14)30(26,27)19(21)22/h3-11,19H,1,12-13H2,2H3
InChIKeyKEULHKHJPZZUKM-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.43
Rot. Bonds9

About 3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole

3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 112802975) has the molecular formula C20H19F2N3O3S2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID112802975
Molecular FormulaC20H19F2N3O3S2
Molecular Weight451.52 g/mol
Exact Mass451.08
IUPAC Name3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(S(=O)(=O)C(F)F)cc2)nnc1-c1ccccc1OC
InChIInChI=1S/C20H19F2N3O3S2/c1-3-12-25-18(16-6-4-5-7-17(16)28-2)23-24-20(25)29-13-14-8-10-15(11-9-14)30(26,27)19(21)22/h3-11,19H,1,12-13H2,2H3
InChIKeyKEULHKHJPZZUKM-UHFFFAOYSA-N
XLogP4.43
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7897446
3-(2-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 1423139
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7897444
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 46791063
3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17388486
3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 112802930
2-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4818154
3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19732004
3-[(4-bromophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729874
1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
CID 55989050
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24667052
N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7869938

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole (CID 112802975) is 3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(S(=O)(=O)C(F)F)cc2)nnc1-c1ccccc1OC.
What is the InChIKey of 3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is KEULHKHJPZZUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S2/c1-3-12-25-18(16-6-4-5-7-17(16)28-2)23-24-20(25)29-13-14-8-10-15(11-9-14)30(26,27)19(21)22/h3-11,19H,1,12-13H2,2H3.
What are the key properties of 3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 451.52 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 112802975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).