3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole

C23H25N5OS — CID 10387366

IUPAC3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3C)no2)c1
InChIInChI=1S/C23H25N5OS/c1-15-7-6-8-17(13-15)21-24-19(27-29-21)14-30-22-26-25-20(28(22)5)16-9-11-18(12-10-16)23(2,3)4/h6-13H,14H2,1-5H3
InChIKeyABARXTKZSFWWCA-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.43
Rot. Bonds5

About 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole

3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 10387366) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID10387366
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3C)no2)c1
InChIInChI=1S/C23H25N5OS/c1-15-7-6-8-17(13-15)21-24-19(27-29-21)14-30-22-26-25-20(28(22)5)16-9-11-18(12-10-16)23(2,3)4/h6-13H,14H2,1-5H3
InChIKeyABARXTKZSFWWCA-UHFFFAOYSA-N
XLogP5.43
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-methylphenyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10248145
4-methyl-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 61468888
3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 10069433
5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 39528755
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 39528699
3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 67070761
5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 43056599
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 39530874
1-[3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethane-1,2-diol
CID 67070934
4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7897610
5-(2-chlorophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86922350
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 5124873

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole (CID 10387366) is 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2nc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3C)no2)c1.
What is the InChIKey of 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is ABARXTKZSFWWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-15-7-6-8-17(13-15)21-24-19(27-29-21)14-30-22-26-25-20(28(22)5)16-9-11-18(12-10-16)23(2,3)4/h6-13H,14H2,1-5H3.
What are the key properties of 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 419.55 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 10387366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).