3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole

C20H18ClF2N3OS — CID 19640562

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2c(F)cccc2Cl)nnc1C(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H18ClF2N3OS/c1-3-11-26-19(13(2)27-15-9-7-14(22)8-10-15)24-25-20(26)28-12-16-17(21)5-4-6-18(16)23/h3-10,13H,1,11-12H2,2H3
InChIKeyDRGIYMBVFHCIDN-UHFFFAOYSA-N
MW421.90 g/mol
LogP5.83
Rot. Bonds8

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19640562) has the molecular formula C20H18ClF2N3OS and a molecular weight of 421.90 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID19640562
Molecular FormulaC20H18ClF2N3OS
Molecular Weight421.90 g/mol
Exact Mass421.08
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2c(F)cccc2Cl)nnc1C(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H18ClF2N3OS/c1-3-11-26-19(13(2)27-15-9-7-14(22)8-10-15)24-25-20(26)28-12-16-17(21)5-4-6-18(16)23/h3-10,13H,1,11-12H2,2H3
InChIKeyDRGIYMBVFHCIDN-UHFFFAOYSA-N
XLogP5.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.90
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 17263662
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazole
CID 19640495
3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639586
3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638055
3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19639359
3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639288
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43883843
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638397
3-(naphthalen-1-ylmethylsulfanyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639287
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazole
CID 17305674
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19641009

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole (CID 19640562) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2c(F)cccc2Cl)nnc1C(C)Oc1ccc(F)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is DRGIYMBVFHCIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3OS/c1-3-11-26-19(13(2)27-15-9-7-14(22)8-10-15)24-25-20(26)28-12-16-17(21)5-4-6-18(16)23/h3-10,13H,1,11-12H2,2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 421.90 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19640562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).