3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C17H15Cl2N3OS — CID 2550386

IUPAC3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2N3OS/c1-22-16(10-23-15-8-6-14(19)7-9-15)20-21-17(22)24-11-12-2-4-13(18)5-3-12/h2-9H,10-11H2,1H3
InChIKeyDLNJYTAQYVVKNK-UHFFFAOYSA-N
MW380.30 g/mol
LogP4.99
Rot. Bonds6

About 3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 2550386) has the molecular formula C17H15Cl2N3OS and a molecular weight of 380.30 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID2550386
Molecular FormulaC17H15Cl2N3OS
Molecular Weight380.30 g/mol
Exact Mass379.03
IUPAC Name3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2N3OS/c1-22-16(10-23-15-8-6-14(19)7-9-15)20-21-17(22)24-11-12-2-4-13(18)5-3-12/h2-9H,10-11H2,1H3
InChIKeyDLNJYTAQYVVKNK-UHFFFAOYSA-N
XLogP4.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chloro-3-methylphenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2944269
3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 112802190
3-[(4-chlorophenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2509793
3-[(4-chlorophenoxy)methyl]-5-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2060557
3-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19632068
3-[(4-fluorophenoxy)methyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633489
3-[(4-bromophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 21166541
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole
CID 4679311
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78763809
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4819120
3-[(4-chlorophenoxy)methyl]-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 112785222

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 2550386) is 3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is DLNJYTAQYVVKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3OS/c1-22-16(10-23-15-8-6-14(19)7-9-15)20-21-17(22)24-11-12-2-4-13(18)5-3-12/h2-9H,10-11H2,1H3.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 380.30 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 2550386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).