1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane

C39H79N11 — CID 158606239

IUPAC1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane
SMILESC.C.C.C.C.CC(C)(C)n1cccc1.CC(C)(C)n1cccn1.CC(C)(C)n1ccnc1.CC(C)(C)n1cncn1.CC(C)(C)n1cnnc1
InChIInChI=1S/C8H13N.2C7H12N2.2C6H11N3.5CH4/c1-8(2,3)9-6-4-5-7-9;1-7(2,3)9-5-4-8-6-9;1-7(2,3)9-6-4-5-8-9;1-6(2,3)9-4-7-8-5-9;1-6(2,3)9-5-7-4-8-9;;;;;/h4-7H,1-3H3;2*4-6H,1-3H3;2*4-5H,1-3H3;5*1H4
InChIKeyHWGNAZSBXMFBGK-UHFFFAOYSA-N
MW702.14 g/mol
LogP10.77
Rot. Bonds

About 1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane

1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane (PubChem CID 158606239) has the molecular formula C39H79N11 and a molecular weight of 702.14 g/mol. Its IUPAC name is 1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane.

Molecular Properties

Compound Name1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane
PubChem CID158606239
Molecular FormulaC39H79N11
Molecular Weight702.14 g/mol
Exact Mass701.65
IUPAC Name1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane
SMILESC.C.C.C.C.CC(C)(C)n1cccc1.CC(C)(C)n1cccn1.CC(C)(C)n1ccnc1.CC(C)(C)n1cncn1.CC(C)(C)n1cnnc1
InChIInChI=1S/C8H13N.2C7H12N2.2C6H11N3.5CH4/c1-8(2,3)9-6-4-5-7-9;1-7(2,3)9-5-4-8-6-9;1-7(2,3)9-6-4-5-8-9;1-6(2,3)9-4-7-8-5-9;1-6(2,3)9-5-7-4-8-9;;;;;/h4-7H,1-3H3;2*4-6H,1-3H3;2*4-5H,1-3H3;5*1H4
InChIKeyHWGNAZSBXMFBGK-UHFFFAOYSA-N
XLogP10.77
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.14
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane?
The IUPAC name of 1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane (CID 158606239) is 1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane.
What is the SMILES notation for 1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane?
The canonical SMILES for 1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane is C.C.C.C.C.CC(C)(C)n1cccc1.CC(C)(C)n1cccn1.CC(C)(C)n1ccnc1.CC(C)(C)n1cncn1.CC(C)(C)n1cnnc1.
What is the InChIKey of 1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane?
The InChIKey is HWGNAZSBXMFBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.2C7H12N2.2C6H11N3.5CH4/c1-8(2,3)9-6-4-5-7-9;1-7(2,3)9-5-4-8-6-9;1-7(2,3)9-6-4-5-8-9;1-6(2,3)9-4-7-8-5-9;1-6(2,3)9-5-7-4-8-9;;;;;/h4-7H,1-3H3;2*4-6H,1-3H3;2*4-5H,1-3H3;5*1H4.
What are the key properties of 1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane?
1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane has a molecular weight of 702.14 g/mol, XLogP of 10.77, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane is sourced from PubChem (CID 158606239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).