5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole

C33H60N14 — CID 159315141

IUPAC5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole
SMILESCC(C)(C)c1cnc[nH]1.CC(C)(C)n1ccnn1.CC(C)(C)n1cncn1.Cc1ncn(C(C)(C)C)n1.Cn1cnc(C(C)(C)C)n1
InChIInChI=1S/2C7H13N3.C7H12N2.2C6H11N3/c1-7(2,3)6-8-5-10(4)9-6;1-6-8-5-10(9-6)7(2,3)4;1-7(2,3)6-4-8-5-9-6;1-6(2,3)9-5-7-4-8-9;1-6(2,3)9-5-4-7-8-9/h2*5H,1-4H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3
InChIKeyLDARNDDXERUTIL-UHFFFAOYSA-N
MW652.94 g/mol
LogP6.23
Rot. Bonds

About 5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole

5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole (PubChem CID 159315141) has the molecular formula C33H60N14 and a molecular weight of 652.94 g/mol. Its IUPAC name is 5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole
PubChem CID159315141
Molecular FormulaC33H60N14
Molecular Weight652.94 g/mol
Exact Mass652.51
IUPAC Name5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole
SMILESCC(C)(C)c1cnc[nH]1.CC(C)(C)n1ccnn1.CC(C)(C)n1cncn1.Cc1ncn(C(C)(C)C)n1.Cn1cnc(C(C)(C)C)n1
InChIInChI=1S/2C7H13N3.C7H12N2.2C6H11N3/c1-7(2,3)6-8-5-10(4)9-6;1-6-8-5-10(9-6)7(2,3)4;1-7(2,3)6-4-8-5-9-6;1-6(2,3)9-5-7-4-8-9;1-6(2,3)9-5-4-7-8-9/h2*5H,1-4H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3
InChIKeyLDARNDDXERUTIL-UHFFFAOYSA-N
XLogP6.23
TPSA151.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.94
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole (CID 159315141) is 5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole is CC(C)(C)c1cnc[nH]1.CC(C)(C)n1ccnn1.CC(C)(C)n1cncn1.Cc1ncn(C(C)(C)C)n1.Cn1cnc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole?
The InChIKey is LDARNDDXERUTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13N3.C7H12N2.2C6H11N3/c1-7(2,3)6-8-5-10(4)9-6;1-6-8-5-10(9-6)7(2,3)4;1-7(2,3)6-4-8-5-9-6;1-6(2,3)9-5-7-4-8-9;1-6(2,3)9-5-4-7-8-9/h2*5H,1-4H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3.
What are the key properties of 5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole?
5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole has a molecular weight of 652.94 g/mol, XLogP of 6.23, 0 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-imidazole;1-tert-butyl-3-methyl-1,2,4-triazole;3-tert-butyl-1-methyl-1,2,4-triazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole is sourced from PubChem (CID 159315141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).