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

C19H15Cl3FN3OS — CID 21167065

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C19H15Cl3FN3OS/c1-2-8-26-18(10-27-17-9-12(20)6-7-15(17)22)24-25-19(26)28-11-13-14(21)4-3-5-16(13)23/h2-7,9H,1,8,10-11H2
InChIKeyKKUVOWPXDGDWSU-UHFFFAOYSA-N
MW458.77 g/mol
LogP6.43
Rot. Bonds8

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

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 21167065) has the molecular formula C19H15Cl3FN3OS and a molecular weight of 458.77 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID21167065
Molecular FormulaC19H15Cl3FN3OS
Molecular Weight458.77 g/mol
Exact Mass457.00
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C19H15Cl3FN3OS/c1-2-8-26-18(10-27-17-9-12(20)6-7-15(17)22)24-25-19(26)28-11-13-14(21)4-3-5-16(13)23/h2-7,9H,1,8,10-11H2
InChIKeyKKUVOWPXDGDWSU-UHFFFAOYSA-N
XLogP6.43
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 56.43
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-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21166955
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634037
3-[(2,5-dichlorophenoxy)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 21166966
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 17304935
3-[(2-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631984
3-[(4-chloro-2-methylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302458
3-[(3-bromophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 17305289
6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55390297
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17304943
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17307681
2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 21167147

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (CID 21167065) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is KKUVOWPXDGDWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3FN3OS/c1-2-8-26-18(10-27-17-9-12(20)6-7-15(17)22)24-25-19(26)28-11-13-14(21)4-3-5-16(13)23/h2-7,9H,1,8,10-11H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 458.77 g/mol, XLogP of 6.43, 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-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 21167065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).