4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole

C20H17ClN4OS — CID 24667355

IUPAC4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)co2)cc1
InChIInChI=1S/C20H17ClN4OS/c1-13-3-6-15(7-4-13)19-23-16(10-26-19)11-27-20-24-22-12-25(20)17-8-5-14(2)18(21)9-17/h3-10,12H,11H2,1-2H3
InChIKeyGWMZQKNVSHDQDO-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.48
Rot. Bonds5

About 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole

4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 24667355) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
PubChem CID24667355
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)co2)cc1
InChIInChI=1S/C20H17ClN4OS/c1-13-3-6-15(7-4-13)19-23-16(10-26-19)11-27-20-24-22-12-25(20)17-8-5-14(2)18(21)9-17/h3-10,12H,11H2,1-2H3
InChIKeyGWMZQKNVSHDQDO-UHFFFAOYSA-N
XLogP5.48
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole with MolForge

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Related Compounds

4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole
CID 33294382
2-(4-methylphenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 32787581
2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 31801680
2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 33276621
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 17466158
4-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 32891357
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide
CID 24668654
5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-ethyl-1,2,4-oxadiazole
CID 46528733
N-[4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 31679905
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 40583395
(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55488280
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 27920346

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole (CID 24667355) is 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole is Cc1ccc(-c2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)co2)cc1.
What is the InChIKey of 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is GWMZQKNVSHDQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-13-3-6-15(7-4-13)19-23-16(10-26-19)11-27-20-24-22-12-25(20)17-8-5-14(2)18(21)9-17/h3-10,12H,11H2,1-2H3.
What are the key properties of 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole?
4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 396.90 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 24667355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).