4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole

C11H20N6 — CID 134989789

IUPAC4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole
SMILESCC(C)(C)c1n[nH]nc1C(N=[N+]=[N-])C(C)(C)C
InChIInChI=1S/C11H20N6/c1-10(2,3)8(14-16-12)7-9(11(4,5)6)15-17-13-7/h8H,1-6H3,(H,13,15,17)
InChIKeyRKWDIJMAUDAWKF-UHFFFAOYSA-N
MW236.32 g/mol
LogP3.50
Rot. Bonds2

About 4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole

4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole (PubChem CID 134989789) has the molecular formula C11H20N6 and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole.

Molecular Properties

Compound Name4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole
PubChem CID134989789
Molecular FormulaC11H20N6
Molecular Weight236.32 g/mol
Exact Mass236.17
IUPAC Name4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole
SMILESCC(C)(C)c1n[nH]nc1C(N=[N+]=[N-])C(C)(C)C
InChIInChI=1S/C11H20N6/c1-10(2,3)8(14-16-12)7-9(11(4,5)6)15-17-13-7/h8H,1-6H3,(H,13,15,17)
InChIKeyRKWDIJMAUDAWKF-UHFFFAOYSA-N
XLogP3.50
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-5-pentyl-2H-triazole
CID 134854977
1-(5-methyl-2H-triazol-4-yl)propane-1,3-diamine
CID 57079527
1-[5-(2,2-dimethylpropyl)-2H-triazol-4-yl]-N,N-dimethylmethanamine
CID 57575212
4-butyl-5-(7-methyloctyl)-2H-triazole
CID 68029223
6-[5-(3-methylbutyl)-2H-triazol-4-yl]hexan-1-amine
CID 69368110
4-ethyl-5-(2-methylpropyl)-2H-triazole
CID 69381408
5-butyl-4-tert-butyl-2H-triazole
CID 69381680
4-propan-2-yl-5-propyl-2H-triazole
CID 69381815
4-(2,2-dimethylpropyl)-5-(2-methylpropyl)-2H-triazole
CID 69381967
4-(2-methylpropyl)-5-propan-2-yl-2H-triazole
CID 69382477
4-(2,2-dimethylpropyl)-5-propan-2-yl-2H-triazole
CID 69383257
4-butyl-5-(2-methylpropyl)-2H-triazole
CID 69383676

Frequently Asked Questions

What is the IUPAC name of 4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole?
The IUPAC name of 4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole (CID 134989789) is 4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole.
What is the SMILES notation for 4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole?
The canonical SMILES for 4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole is CC(C)(C)c1n[nH]nc1C(N=[N+]=[N-])C(C)(C)C.
What is the InChIKey of 4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole?
The InChIKey is RKWDIJMAUDAWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6/c1-10(2,3)8(14-16-12)7-9(11(4,5)6)15-17-13-7/h8H,1-6H3,(H,13,15,17).
What are the key properties of 4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole?
4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole has a molecular weight of 236.32 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azido-2,2-dimethylpropyl)-5-tert-butyl-2H-triazole is sourced from PubChem (CID 134989789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).