2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole

C42H74N10O3S — CID 162044688

IUPAC2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole
SMILESCC(C)c1n[nH]c(C(C)C)n1.CC(C)c1nnc(C(C)C)o1.CC(C)c1nnc(C(C)C)s1.CC(C)c1noc(C(C)C)n1.Cc1c(C(C)C)noc1C(C)C
InChIInChI=1S/C10H17NO.C8H15N3.2C8H14N2O.C8H14N2S/c1-6(2)9-8(5)10(7(3)4)12-11-9;1-5(2)7-9-8(6(3)4)11-10-7;1-5(2)7-9-10-8(11-7)6(3)4;1-5(2)7-9-8(6(3)4)11-10-7;1-5(2)7-9-10-8(11-7)6(3)4/h6-7H,1-5H3;5-6H,1-4H3,(H,9,10,11);3*5-6H,1-4H3
InChIKeyYXSTWBMDZXBNQF-UHFFFAOYSA-N
MW799.19 g/mol
LogP12.70
Rot. Bonds10

About 2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole

2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole (PubChem CID 162044688) has the molecular formula C42H74N10O3S and a molecular weight of 799.19 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole
PubChem CID162044688
Molecular FormulaC42H74N10O3S
Molecular Weight799.19 g/mol
Exact Mass798.57
IUPAC Name2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole
SMILESCC(C)c1n[nH]c(C(C)C)n1.CC(C)c1nnc(C(C)C)o1.CC(C)c1nnc(C(C)C)s1.CC(C)c1noc(C(C)C)n1.Cc1c(C(C)C)noc1C(C)C
InChIInChI=1S/C10H17NO.C8H15N3.2C8H14N2O.C8H14N2S/c1-6(2)9-8(5)10(7(3)4)12-11-9;1-5(2)7-9-8(6(3)4)11-10-7;1-5(2)7-9-10-8(11-7)6(3)4;1-5(2)7-9-8(6(3)4)11-10-7;1-5(2)7-9-10-8(11-7)6(3)4/h6-7H,1-5H3;5-6H,1-4H3,(H,9,10,11);3*5-6H,1-4H3
InChIKeyYXSTWBMDZXBNQF-UHFFFAOYSA-N
XLogP12.70
TPSA171.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.19
LogP ≤ 512.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole with MolForge

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Related Compounds

2,5-Di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole
CID 157281306
2,5-Di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;methane;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole
CID 159041723
2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;methane
CID 159759349
bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 159811763
2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;methane;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole
CID 159877356
bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane
CID 160607245
3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;2,5-dimethyl-1,3,4-oxadiazole
CID 160637464
2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole
CID 160716885

Frequently Asked Questions

What is the IUPAC name of 2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole?
The IUPAC name of 2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole (CID 162044688) is 2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole.
What is the SMILES notation for 2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole?
The canonical SMILES for 2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole is CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1nnc(C(C)C)o1.CC(C)c1nnc(C(C)C)s1.CC(C)c1noc(C(C)C)n1.Cc1c(C(C)C)noc1C(C)C.
What is the InChIKey of 2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole?
The InChIKey is YXSTWBMDZXBNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO.C8H15N3.2C8H14N2O.C8H14N2S/c1-6(2)9-8(5)10(7(3)4)12-11-9;1-5(2)7-9-8(6(3)4)11-10-7;1-5(2)7-9-10-8(11-7)6(3)4;1-5(2)7-9-8(6(3)4)11-10-7;1-5(2)7-9-10-8(11-7)6(3)4/h6-7H,1-5H3;5-6H,1-4H3,(H,9,10,11);3*5-6H,1-4H3.
What are the key properties of 2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole?
2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole has a molecular weight of 799.19 g/mol, XLogP of 12.70, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole is sourced from PubChem (CID 162044688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).