3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole

C24H22ClN3O2S — CID 3945539

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
SMILESCOc1cc(C)ccc1OCc1nnc(SCc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C24H22ClN3O2S/c1-17-12-13-21(22(14-17)29-2)30-15-23-26-27-24(28(23)19-9-4-3-5-10-19)31-16-18-8-6-7-11-20(18)25/h3-14H,15-16H2,1-2H3
InChIKeyWGYDPNYOIFOTOQ-UHFFFAOYSA-N
MW451.98 g/mol
LogP6.11
Rot. Bonds8

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

3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole (PubChem CID 3945539) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
PubChem CID3945539
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
SMILESCOc1cc(C)ccc1OCc1nnc(SCc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C24H22ClN3O2S/c1-17-12-13-21(22(14-17)29-2)30-15-23-26-27-24(28(23)19-9-4-3-5-10-19)31-16-18-8-6-7-11-20(18)25/h3-14H,15-16H2,1-2H3
InChIKeyWGYDPNYOIFOTOQ-UHFFFAOYSA-N
XLogP6.11
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18230211
3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 4884206
3-benzylsulfanyl-5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 18284726
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylaniline
CID 3166192
3-[(2-chlorophenoxy)methyl]-5-ethylsulfanyl-4-phenyl-1,2,4-triazole
CID 8024927
3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3632391
N-(3-chloro-2-methylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169857
N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2213567
3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
CID 3526547
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-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3994273

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole (CID 3945539) is 3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole is COc1cc(C)ccc1OCc1nnc(SCc2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole?
The InChIKey is WGYDPNYOIFOTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-17-12-13-21(22(14-17)29-2)30-15-23-26-27-24(28(23)19-9-4-3-5-10-19)31-16-18-8-6-7-11-20(18)25/h3-14H,15-16H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole has a molecular weight of 451.98 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 3945539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).