2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole

C88H90N10O2S — CID 158177796

IUPAC2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccccc3)o2)cc1.CC(C)(C)c1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1
InChIInChI=1S/2C24H23N3.C18H18N2O.C11H13NO.C11H13NS/c1-24(2,3)20-16-14-19(15-17-20)23-26-25-22(18-10-6-4-7-11-18)27(23)21-12-8-5-9-13-21;1-24(2,3)20-14-16-21(17-15-20)27-22(18-10-6-4-7-11-18)25-26-23(27)19-12-8-5-9-13-19;1-18(2,3)15-11-9-14(10-12-15)17-20-19-16(21-17)13-7-5-4-6-8-13;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h2*4-17H,1-3H3;4-12H,1-3H3;2*4-7H,1-3H3
InChIKeyFYFAZCWGAAONIK-UHFFFAOYSA-N
MW1351.82 g/mol
LogP23.22
Rot. Bonds8

About 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole (PubChem CID 158177796) has the molecular formula C88H90N10O2S and a molecular weight of 1351.82 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole
PubChem CID158177796
Molecular FormulaC88H90N10O2S
Molecular Weight1351.82 g/mol
Exact Mass1350.70
IUPAC Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccccc3)o2)cc1.CC(C)(C)c1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1
InChIInChI=1S/2C24H23N3.C18H18N2O.C11H13NO.C11H13NS/c1-24(2,3)20-16-14-19(15-17-20)23-26-25-22(18-10-6-4-7-11-18)27(23)21-12-8-5-9-13-21;1-24(2,3)20-14-16-21(17-15-20)27-22(18-10-6-4-7-11-18)25-26-23(27)19-12-8-5-9-13-19;1-18(2,3)15-11-9-14(10-12-15)17-20-19-16(21-17)13-7-5-4-6-8-13;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h2*4-17H,1-3H3;4-12H,1-3H3;2*4-7H,1-3H3
InChIKeyFYFAZCWGAAONIK-UHFFFAOYSA-N
XLogP23.22
TPSA139.26 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.82
LogP ≤ 523.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 157966551
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 161805195
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-[4-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 161843635
2-[3-[6-[[4-[3-[6-[[4-[3-(1,3-Benzoxazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1-methylbenzimidazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507099
2-[4-[2-[4-(1,3-Benzothiazol-2-yl)phenyl]-5-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]-3,4-dihydropyrazol-3-yl]phenyl]-5-tert-butyl-1,3-benzoxazole
CID 140041047
2-[9-[4-[4-(1,3-Benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole
CID 146808285
2-[9-[4-[4-(1,3-Benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3-benzoxazole
CID 147195870
2-[9-[4-[4-(1,3-Benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-6-[9-[3-[4-[7-(1,3-benzoxazol-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-1,3-benzoxazole
CID 147240084
2-[9-[4-[4-(1,3-Benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 147651037
2-[9-[4-[4-(1,3-Benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole
CID 148855831
6-[3-[9-[4-[8-[3-(1,3-Benzoxazol-2-yl)phenyl]-3,4-dihydrodibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]phenyl]-2-[3-[6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357085
2-[6-(1,3-Benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole
CID 155366213

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole (CID 158177796) is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccccc3)o2)cc1.CC(C)(C)c1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.
What is the InChIKey of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole?
The InChIKey is FYFAZCWGAAONIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23N3.C18H18N2O.C11H13NO.C11H13NS/c1-24(2,3)20-16-14-19(15-17-20)23-26-25-22(18-10-6-4-7-11-18)27(23)21-12-8-5-9-13-21;1-24(2,3)20-14-16-21(17-15-20)27-22(18-10-6-4-7-11-18)25-26-23(27)19-12-8-5-9-13-19;1-18(2,3)15-11-9-14(10-12-15)17-20-19-16(21-17)13-7-5-4-6-8-13;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h2*4-17H,1-3H3;4-12H,1-3H3;2*4-7H,1-3H3.
What are the key properties of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole?
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole has a molecular weight of 1351.82 g/mol, XLogP of 23.22, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-(4-tert-butylphenyl)-4,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 158177796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).