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

C24H25N5OS — CID 52747199

IUPAC2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3nnc(C4CC4)o3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H25N5OS/c1-24(2,3)18-13-11-16(12-14-18)21-26-28-23(29(21)19-7-5-4-6-8-19)31-15-20-25-27-22(30-20)17-9-10-17/h4-8,11-14,17H,9-10,15H2,1-3H3
InChIKeyFQRGQXFJKUGKOY-UHFFFAOYSA-N
MW431.57 g/mol
LogP5.78
Rot. Bonds6

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

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole (PubChem CID 52747199) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole
PubChem CID52747199
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3nnc(C4CC4)o3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H25N5OS/c1-24(2,3)18-13-11-16(12-14-18)21-26-28-23(29(21)19-7-5-4-6-8-19)31-15-20-25-27-22(30-20)17-9-10-17/h4-8,11-14,17H,9-10,15H2,1-3H3
InChIKeyFQRGQXFJKUGKOY-UHFFFAOYSA-N
XLogP5.78
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 37088954
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16541208
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole
CID 60585662
3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 4839924
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 112781732
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 42984860
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 40559953
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 52729529
2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole
CID 60583322

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole (CID 52747199) is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(SCc3nnc(C4CC4)o3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole?
The InChIKey is FQRGQXFJKUGKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-24(2,3)18-13-11-16(12-14-18)21-26-28-23(29(21)19-7-5-4-6-8-19)31-15-20-25-27-22(30-20)17-9-10-17/h4-8,11-14,17H,9-10,15H2,1-3H3.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole?
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole has a molecular weight of 431.57 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole is sourced from PubChem (CID 52747199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).