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

C23H20ClN3OS — CID 18230211

IUPAC3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(COc3ccccc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C23H20ClN3OS/c1-17-11-13-18(14-12-17)16-29-23-26-25-22(27(23)19-7-3-2-4-8-19)15-28-21-10-6-5-9-20(21)24/h2-14H,15-16H2,1H3
InChIKeyQPZFKZJDYHTWBX-UHFFFAOYSA-N
MW421.95 g/mol
LogP6.10
Rot. Bonds7

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

3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 18230211) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID18230211
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC Name3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(COc3ccccc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C23H20ClN3OS/c1-17-11-13-18(14-12-17)16-29-23-26-25-22(27(23)19-7-3-2-4-8-19)15-28-21-10-6-5-9-20(21)24/h2-14H,15-16H2,1H3
InChIKeyQPZFKZJDYHTWBX-UHFFFAOYSA-N
XLogP6.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzylsulfanyl-5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 18284726
3-[(2-chlorophenoxy)methyl]-5-ethylsulfanyl-4-phenyl-1,2,4-triazole
CID 8024927
4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16589267
3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 3945539
3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 24562153
3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18287203
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945
8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline
CID 2142943
3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 17136942
2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 29463486
4-(3,4-dichlorophenyl)-3-(methoxymethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42802020
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23408015

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 18230211) is 3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is Cc1ccc(CSc2nnc(COc3ccccc3Cl)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is QPZFKZJDYHTWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS/c1-17-11-13-18(14-12-17)16-29-23-26-25-22(27(23)19-7-3-2-4-8-19)15-28-21-10-6-5-9-20(21)24/h2-14H,15-16H2,1H3.
What are the key properties of 3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 421.95 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 18230211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).