3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole

C18H16BrCl2N3OS — CID 21167052

IUPAC3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C18H16BrCl2N3OS/c1-2-24-17(10-25-16-9-14(20)6-7-15(16)21)22-23-18(24)26-11-12-4-3-5-13(19)8-12/h3-9H,2,10-11H2,1H3
InChIKeyQCMTYNIVVQBJFT-UHFFFAOYSA-N
MW473.22 g/mol
LogP6.24
Rot. Bonds7

About 3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole

3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole (PubChem CID 21167052) has the molecular formula C18H16BrCl2N3OS and a molecular weight of 473.22 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
PubChem CID21167052
Molecular FormulaC18H16BrCl2N3OS
Molecular Weight473.22 g/mol
Exact Mass470.96
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C18H16BrCl2N3OS/c1-2-24-17(10-25-16-9-14(20)6-7-15(16)21)22-23-18(24)26-11-12-4-3-5-13(19)8-12/h3-9H,2,10-11H2,1H3
InChIKeyQCMTYNIVVQBJFT-UHFFFAOYSA-N
XLogP6.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.22
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,5-dichlorophenoxy)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 21166966
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21166955
3-[(3-bromophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 17305289
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazole
CID 19633387
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(phenoxymethyl)-1,2,4-triazole
CID 17265036
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392
3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17304867
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634131
3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19638263
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262307
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 52889151

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole (CID 21167052) is 3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole is CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole?
The InChIKey is QCMTYNIVVQBJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2N3OS/c1-2-24-17(10-25-16-9-14(20)6-7-15(16)21)22-23-18(24)26-11-12-4-3-5-13(19)8-12/h3-9H,2,10-11H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole has a molecular weight of 473.22 g/mol, XLogP of 6.24, 7 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-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 21167052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).