2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole

C76H126N16OS — CID 162148587

IUPAC2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole
SMILESCC(C)c1cc(C(C)C)[nH]n1.CC(C)c1cc(C(C)C)on1.CC(C)c1ccnc(C(C)C)c1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnn(C(C)C)n1.CC(C)c1cnnc(C(C)C)c1.CC(C)c1nc2cccc(C(C)C)c2s1.CC(C)c1ncn(C(C)C)n1
InChIInChI=1S/C13H17NS.C11H17N.C10H16N2.C9H16N2.C9H15NO.3C8H15N3/c1-8(2)10-6-5-7-11-12(10)15-13(14-11)9(3)4;1-8(2)10-5-6-12-11(7-10)9(3)4;1-7(2)9-5-10(8(3)4)12-11-6-9;2*1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-9-5-11(10-8)7(3)4;1-6(2)8-5-11(7(3)4)10-9-8;1-6(2)8-5-9-11(10-8)7(3)4/h5-9H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;5-7H,1-4H3,(H,10,11);4*5-7H,1-4H3
InChIKeyZKWUXJQMCNEXMZ-UHFFFAOYSA-N
MW1312.02 g/mol
LogP22.12
Rot. Bonds16

About 2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole

2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole (PubChem CID 162148587) has the molecular formula C76H126N16OS and a molecular weight of 1312.02 g/mol. Its IUPAC name is 2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole.

Molecular Properties

Compound Name2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole
PubChem CID162148587
Molecular FormulaC76H126N16OS
Molecular Weight1312.02 g/mol
Exact Mass1311.00
IUPAC Name2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole
SMILESCC(C)c1cc(C(C)C)[nH]n1.CC(C)c1cc(C(C)C)on1.CC(C)c1ccnc(C(C)C)c1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnn(C(C)C)n1.CC(C)c1cnnc(C(C)C)c1.CC(C)c1nc2cccc(C(C)C)c2s1.CC(C)c1ncn(C(C)C)n1
InChIInChI=1S/C13H17NS.C11H17N.C10H16N2.C9H16N2.C9H15NO.3C8H15N3/c1-8(2)10-6-5-7-11-12(10)15-13(14-11)9(3)4;1-8(2)10-5-6-12-11(7-10)9(3)4;1-7(2)9-5-10(8(3)4)12-11-6-9;2*1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-9-5-11(10-8)7(3)4;1-6(2)8-5-11(7(3)4)10-9-8;1-6(2)8-5-9-11(10-8)7(3)4/h5-9H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;5-7H,1-4H3,(H,10,11);4*5-7H,1-4H3
InChIKeyZKWUXJQMCNEXMZ-UHFFFAOYSA-N
XLogP22.12
TPSA198.40 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.02
LogP ≤ 522.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole with MolForge

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Related Compounds

US20240109900, Example 20
CID 164850737
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1,2-Dimethylpyridin-1-ium;2,3-dimethyl-1,3,4-thiadiazol-3-ium;4,5-dimethyl-1,2,4-thiadiazol-4-ium;2,3-dimethyl-1,3-thiazol-3-ium;methane;1,2,3,4-tetramethylimidazol-1-ium;1,3,6-trimethyl-3,6-dihydropyridazin-1-ium;1,2,3-trimethylindazol-1-ium;2,3,5-trimethyl-1,2-oxazol-2-ium;3,4,5-trimethyl-1,2,4-thiadiazol-4-ium
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Frequently Asked Questions

What is the IUPAC name of 2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole?
The IUPAC name of 2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole (CID 162148587) is 2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole.
What is the SMILES notation for 2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole?
The canonical SMILES for 2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole is CC(C)c1cc(C(C)C)[nH]n1.CC(C)c1cc(C(C)C)on1.CC(C)c1ccnc(C(C)C)c1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnn(C(C)C)n1.CC(C)c1cnnc(C(C)C)c1.CC(C)c1nc2cccc(C(C)C)c2s1.CC(C)c1ncn(C(C)C)n1.
What is the InChIKey of 2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole?
The InChIKey is ZKWUXJQMCNEXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS.C11H17N.C10H16N2.C9H16N2.C9H15NO.3C8H15N3/c1-8(2)10-6-5-7-11-12(10)15-13(14-11)9(3)4;1-8(2)10-5-6-12-11(7-10)9(3)4;1-7(2)9-5-10(8(3)4)12-11-6-9;2*1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-9-5-11(10-8)7(3)4;1-6(2)8-5-11(7(3)4)10-9-8;1-6(2)8-5-9-11(10-8)7(3)4/h5-9H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;5-7H,1-4H3,(H,10,11);4*5-7H,1-4H3.
What are the key properties of 2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole?
2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole has a molecular weight of 1312.02 g/mol, XLogP of 22.12, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole is sourced from PubChem (CID 162148587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).