4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole

C22H21ClN4OS — CID 24674379

IUPAC4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
SMILESCCn1c(SCc2coc(-c3ccc(C)cc3C)n2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN4OS/c1-4-27-20(16-6-8-17(23)9-7-16)25-26-22(27)29-13-18-12-28-21(24-18)19-10-5-14(2)11-15(19)3/h5-12H,4,13H2,1-3H3
InChIKeyTYHLCACLTHKTIX-UHFFFAOYSA-N
MW424.96 g/mol
LogP6.18
Rot. Bonds6

About 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole

4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole (PubChem CID 24674379) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
PubChem CID24674379
Molecular FormulaC22H21ClN4OS
Molecular Weight424.96 g/mol
Exact Mass424.11
IUPAC Name4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
SMILESCCn1c(SCc2coc(-c3ccc(C)cc3C)n2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN4OS/c1-4-27-20(16-6-8-17(23)9-7-16)25-26-22(27)29-13-18-12-28-21(24-18)19-10-5-14(2)11-15(19)3/h5-12H,4,13H2,1-3H3
InChIKeyTYHLCACLTHKTIX-UHFFFAOYSA-N
XLogP6.18
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.96
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole with MolForge

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Related Compounds

2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 43052760
2-(2,4-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 24674940
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 47022285
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 2615977
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 24675275
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19728718
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161
4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-fluorophenyl)-1,3-oxazole
CID 31825741
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 33278855
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 7625422
4-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 32891357

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole (CID 24674379) is 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole is CCn1c(SCc2coc(-c3ccc(C)cc3C)n2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole?
The InChIKey is TYHLCACLTHKTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-4-27-20(16-6-8-17(23)9-7-16)25-26-22(27)29-13-18-12-28-21(24-18)19-10-5-14(2)11-15(19)3/h5-12H,4,13H2,1-3H3.
What are the key properties of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole?
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole has a molecular weight of 424.96 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole is sourced from PubChem (CID 24674379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).