4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole

C26H21ClN4O2S — CID 16589267

IUPAC4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
SMILESCc1oc(-c2ccccc2)nc1CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C26H21ClN4O2S/c1-18-22(28-25(33-18)19-10-4-2-5-11-19)17-34-26-30-29-24(31(26)20-12-6-3-7-13-20)16-32-23-15-9-8-14-21(23)27/h2-15H,16-17H2,1H3
InChIKeyZQGMGFSXRGAEIU-UHFFFAOYSA-N
MW489.00 g/mol
LogP6.76
Rot. Bonds8

About 4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole

4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole (PubChem CID 16589267) has the molecular formula C26H21ClN4O2S and a molecular weight of 489.00 g/mol. Its IUPAC name is 4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
PubChem CID16589267
Molecular FormulaC26H21ClN4O2S
Molecular Weight489.00 g/mol
Exact Mass488.11
IUPAC Name4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
SMILESCc1oc(-c2ccccc2)nc1CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C26H21ClN4O2S/c1-18-22(28-25(33-18)19-10-4-2-5-11-19)17-34-26-30-29-24(31(26)20-12-6-3-7-13-20)16-32-23-15-9-8-14-21(23)27/h2-15H,16-17H2,1H3
InChIKeyZQGMGFSXRGAEIU-UHFFFAOYSA-N
XLogP6.76
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18230211
3-[(2-chlorophenoxy)methyl]-5-ethylsulfanyl-4-phenyl-1,2,4-triazole
CID 8024927
3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 24562153
2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 29463486
3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 3945539
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16588491
8-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methoxy]quinoline
CID 2142943
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16611480
(3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40718138
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41169915
4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16588621

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole?
The IUPAC name of 4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole (CID 16589267) is 4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole is Cc1oc(-c2ccccc2)nc1CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of 4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole?
The InChIKey is ZQGMGFSXRGAEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2S/c1-18-22(28-25(33-18)19-10-4-2-5-11-19)17-34-26-30-29-24(31(26)20-12-6-3-7-13-20)16-32-23-15-9-8-14-21(23)27/h2-15H,16-17H2,1H3.
What are the key properties of 4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole?
4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole has a molecular weight of 489.00 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 16589267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).