5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole)

C35H67N21 — CID 161156301

IUPAC5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole)
SMILESCC(C)(C)c1cn[nH]n1.CC(C)(C)c1nc(N)n[nH]1.CC(C)(C)c1nc(N)n[nH]1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1nn[nH]n1
InChIInChI=1S/2C6H12N4.3C6H11N3.C5H10N4/c2*1-6(2,3)4-8-5(7)10-9-4;2*1-6(2,3)5-7-4-8-9-5;1-6(2,3)5-4-7-9-8-5;1-5(2,3)4-6-8-9-7-4/h2*1-3H3,(H3,7,8,9,10);3*4H,1-3H3,(H,7,8,9);1-3H3,(H,6,7,8,9)
InChIKeyUPILKXZNALRNRF-UHFFFAOYSA-N
MW782.07 g/mol
LogP5.17
Rot. Bonds

About 5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole)

5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole) (PubChem CID 161156301) has the molecular formula C35H67N21 and a molecular weight of 782.07 g/mol. Its IUPAC name is 5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole).

Molecular Properties

Compound Name5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole)
PubChem CID161156301
Molecular FormulaC35H67N21
Molecular Weight782.07 g/mol
Exact Mass781.59
IUPAC Name5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole)
SMILESCC(C)(C)c1cn[nH]n1.CC(C)(C)c1nc(N)n[nH]1.CC(C)(C)c1nc(N)n[nH]1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1nn[nH]n1
InChIInChI=1S/2C6H12N4.3C6H11N3.C5H10N4/c2*1-6(2,3)4-8-5(7)10-9-4;2*1-6(2,3)5-7-4-8-9-5;1-6(2,3)5-4-7-9-8-5;1-5(2,3)4-6-8-9-7-4/h2*1-3H3,(H3,7,8,9,10);3*4H,1-3H3,(H,7,8,9);1-3H3,(H,6,7,8,9)
InChIKeyUPILKXZNALRNRF-UHFFFAOYSA-N
XLogP5.17
TPSA314.35 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500782.07
LogP ≤ 55.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole)?
The IUPAC name of 5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole) (CID 161156301) is 5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole).
What is the SMILES notation for 5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole)?
The canonical SMILES for 5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole) is CC(C)(C)c1cn[nH]n1.CC(C)(C)c1nc(N)n[nH]1.CC(C)(C)c1nc(N)n[nH]1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1nn[nH]n1.
What is the InChIKey of 5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole)?
The InChIKey is UPILKXZNALRNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12N4.3C6H11N3.C5H10N4/c2*1-6(2,3)4-8-5(7)10-9-4;2*1-6(2,3)5-7-4-8-9-5;1-6(2,3)5-4-7-9-8-5;1-5(2,3)4-6-8-9-7-4/h2*1-3H3,(H3,7,8,9,10);3*4H,1-3H3,(H,7,8,9);1-3H3,(H,6,7,8,9).
What are the key properties of 5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole)?
5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole) has a molecular weight of 782.07 g/mol, XLogP of 5.17, 0 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2H-tetrazole;bis(5-tert-butyl-1H-1,2,4-triazol-3-amine);4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole) is sourced from PubChem (CID 161156301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).