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

C20H18ClF2N3O3S2 — CID 112803000

IUPAC3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C20H18ClF2N3O3S2/c1-2-11-26-18(12-29-16-7-5-15(21)6-8-16)24-25-20(26)30-13-14-3-9-17(10-4-14)31(27,28)19(22)23/h2-10,19H,1,11-13H2
InChIKeyMXSIVYCYCPURPJ-UHFFFAOYSA-N
MW485.97 g/mol
LogP4.99
Rot. Bonds10

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

3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 112803000) has the molecular formula C20H18ClF2N3O3S2 and a molecular weight of 485.97 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID112803000
Molecular FormulaC20H18ClF2N3O3S2
Molecular Weight485.97 g/mol
Exact Mass485.04
IUPAC Name3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C20H18ClF2N3O3S2/c1-2-11-26-18(12-29-16-7-5-15(21)6-8-16)24-25-20(26)30-13-14-3-9-17(10-4-14)31(27,28)19(22)23/h2-10,19H,1,11-13H2
InChIKeyMXSIVYCYCPURPJ-UHFFFAOYSA-N
XLogP4.99
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 54.99
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

4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 666462
3-[(4-chlorophenoxy)methyl]-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 78764555
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 2434234
3-[(4-bromophenyl)methylsulfanyl]-5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 2463550
3-[(4-chlorophenoxy)methyl]-5-[[1-(methylsulfonylmethyl)cyclopropyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 71907303
3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302957
3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 78764551
3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21164778
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 7868962
3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165457
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21166405
3-[(2-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631984

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 112803000) is 3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is MXSIVYCYCPURPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3S2/c1-2-11-26-18(12-29-16-7-5-15(21)6-8-16)24-25-20(26)30-13-14-3-9-17(10-4-14)31(27,28)19(22)23/h2-10,19H,1,11-13H2.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 485.97 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 112803000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).