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

C20H18N4OS — CID 78826729

IUPAC3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1cccc(-c2nnc(SCc3cc(C)no3)n2-c2ccccc2)c1
InChIInChI=1S/C20H18N4OS/c1-14-7-6-8-16(11-14)19-21-22-20(24(19)17-9-4-3-5-10-17)26-13-18-12-15(2)23-25-18/h3-12H,13H2,1-2H3
InChIKeyHWOPZZLMCIMDGY-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.83
Rot. Bonds5

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

3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 78826729) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID78826729
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1cccc(-c2nnc(SCc3cc(C)no3)n2-c2ccccc2)c1
InChIInChI=1S/C20H18N4OS/c1-14-7-6-8-16(11-14)19-21-22-20(24(19)17-9-4-3-5-10-17)26-13-18-12-15(2)23-25-18/h3-12H,13H2,1-2H3
InChIKeyHWOPZZLMCIMDGY-UHFFFAOYSA-N
XLogP4.83
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 55441820
3-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7205567
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
N-(3-methyl-1,2-oxazol-5-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78835409
5-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 43034164
3-methyl-5-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 17487735
1-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 4587115
3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 58390339

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (CID 78826729) is 3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is Cc1cccc(-c2nnc(SCc3cc(C)no3)n2-c2ccccc2)c1.
What is the InChIKey of 3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is HWOPZZLMCIMDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-14-7-6-8-16(11-14)19-21-22-20(24(19)17-9-4-3-5-10-17)26-13-18-12-15(2)23-25-18/h3-12H,13H2,1-2H3.
What are the key properties of 3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 362.46 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 78826729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).