2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane

C94H182N22OS3 — CID 159369079

IUPAC2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccns1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cnccn1.CC(C)(C)c1cnsc1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1ncn[nH]1.CC(C)(C)n1cccn1.Cc1nnc(C(C)(C)C)o1.Cc1nnc(C(C)(C)C)s1
InChIInChI=1S/C8H12N2.C7H12N2O.C7H12N2S.4C7H12N2.2C7H11NS.2C6H11N3.9C2H6/c1-8(2,3)7-6-9-4-5-10-7;2*1-5-8-9-6(10-5)7(2,3)4;1-7(2,3)6-4-8-9-5-6;1-7(2,3)9-6-4-5-8-9;2*1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-8-9-6;2*1-6(2,3)5-7-4-8-9-5;9*1-2/h4-6H,1-3H3;2*1-4H3;4-5H,1-3H3,(H,8,9);4-6H,1-3H3;2*4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;2*4H,1-3H3,(H,7,8,9);9*1-2H3
InChIKeyLJMVOEJNXSFORR-UHFFFAOYSA-N
MW1732.84 g/mol
LogP28.67
Rot. Bonds

About 2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane

2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane (PubChem CID 159369079) has the molecular formula C94H182N22OS3 and a molecular weight of 1732.84 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane
PubChem CID159369079
Molecular FormulaC94H182N22OS3
Molecular Weight1732.84 g/mol
Exact Mass1731.40
IUPAC Name2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccns1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cnccn1.CC(C)(C)c1cnsc1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1ncn[nH]1.CC(C)(C)n1cccn1.Cc1nnc(C(C)(C)C)o1.Cc1nnc(C(C)(C)C)s1
InChIInChI=1S/C8H12N2.C7H12N2O.C7H12N2S.4C7H12N2.2C7H11NS.2C6H11N3.9C2H6/c1-8(2,3)7-6-9-4-5-10-7;2*1-5-8-9-6(10-5)7(2,3)4;1-7(2,3)6-4-8-9-5-6;1-7(2,3)9-6-4-5-8-9;2*1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-8-9-6;2*1-6(2,3)5-7-4-8-9-5;9*1-2/h4-6H,1-3H3;2*1-4H3;4-5H,1-3H3,(H,8,9);4-6H,1-3H3;2*4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;2*4H,1-3H3,(H,7,8,9);9*1-2H3
InChIKeyLJMVOEJNXSFORR-UHFFFAOYSA-N
XLogP28.67
TPSA303.26 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.84
LogP ≤ 528.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane?
The IUPAC name of 2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane (CID 159369079) is 2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane.
What is the SMILES notation for 2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane?
The canonical SMILES for 2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccns1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cnccn1.CC(C)(C)c1cnsc1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1ncn[nH]1.CC(C)(C)n1cccn1.Cc1nnc(C(C)(C)C)o1.Cc1nnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane?
The InChIKey is LJMVOEJNXSFORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.C7H12N2O.C7H12N2S.4C7H12N2.2C7H11NS.2C6H11N3.9C2H6/c1-8(2,3)7-6-9-4-5-10-7;2*1-5-8-9-6(10-5)7(2,3)4;1-7(2,3)6-4-8-9-5-6;1-7(2,3)9-6-4-5-8-9;2*1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-8-9-6;2*1-6(2,3)5-7-4-8-9-5;9*1-2/h4-6H,1-3H3;2*1-4H3;4-5H,1-3H3,(H,8,9);4-6H,1-3H3;2*4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;2*4H,1-3H3,(H,7,8,9);9*1-2H3.
What are the key properties of 2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane?
2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane has a molecular weight of 1732.84 g/mol, XLogP of 28.67, 0 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butylpyrazine;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;bis(5-tert-butyl-1H-1,2,4-triazole);ethane is sourced from PubChem (CID 159369079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).