3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

C19H16BrClFN3OS — CID 19634131

IUPAC3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(F)cc2Cl)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C19H16BrClFN3OS/c1-2-8-25-18(11-26-17-7-6-15(22)10-16(17)21)23-24-19(25)27-12-13-4-3-5-14(20)9-13/h2-7,9-10H,1,8,11-12H2
InChIKeyHNOBZJOWYNWDIF-UHFFFAOYSA-N
MW468.78 g/mol
LogP5.89
Rot. Bonds8

About 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19634131) has the molecular formula C19H16BrClFN3OS and a molecular weight of 468.78 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID19634131
Molecular FormulaC19H16BrClFN3OS
Molecular Weight468.78 g/mol
Exact Mass466.99
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(F)cc2Cl)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C19H16BrClFN3OS/c1-2-8-25-18(11-26-17-7-6-15(22)10-16(17)21)23-24-19(25)27-12-13-4-3-5-14(20)9-13/h2-7,9-10H,1,8,11-12H2
InChIKeyHNOBZJOWYNWDIF-UHFFFAOYSA-N
XLogP5.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 55.89
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-[(3-bromophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 17305289
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 52889151
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634037
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-[(2,5-dimethylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17304102
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21166406
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21167052
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17305492

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (CID 19634131) is 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2ccc(F)cc2Cl)nnc1SCc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is HNOBZJOWYNWDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClFN3OS/c1-2-8-25-18(11-26-17-7-6-15(22)10-16(17)21)23-24-19(25)27-12-13-4-3-5-14(20)9-13/h2-7,9-10H,1,8,11-12H2.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 468.78 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19634131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).