4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole

C19H20N6 — CID 13125623

IUPAC4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole
SMILESCC(C)(C)C(N=[N+]=[N-])(c1ccccc1)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C19H20N6/c1-18(2,3)19(23-24-20,15-12-8-5-9-13-15)17-16(21-25-22-17)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,21,22,25)
InChIKeyXMQRVHHPBQYMRN-UHFFFAOYSA-N
MW332.41 g/mol
LogP5.07
Rot. Bonds4

About 4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole

4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole (PubChem CID 13125623) has the molecular formula C19H20N6 and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole.

Molecular Properties

Compound Name4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole
PubChem CID13125623
Molecular FormulaC19H20N6
Molecular Weight332.41 g/mol
Exact Mass332.17
IUPAC Name4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole
SMILESCC(C)(C)C(N=[N+]=[N-])(c1ccccc1)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C19H20N6/c1-18(2,3)19(23-24-20,15-12-8-5-9-13-15)17-16(21-25-22-17)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,21,22,25)
InChIKeyXMQRVHHPBQYMRN-UHFFFAOYSA-N
XLogP5.07
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 55.07
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'}

Analyze 4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole?
The IUPAC name of 4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole (CID 13125623) is 4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole.
What is the SMILES notation for 4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole?
The canonical SMILES for 4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole is CC(C)(C)C(N=[N+]=[N-])(c1ccccc1)c1n[nH]nc1-c1ccccc1.
What is the InChIKey of 4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole?
The InChIKey is XMQRVHHPBQYMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6/c1-18(2,3)19(23-24-20,15-12-8-5-9-13-15)17-16(21-25-22-17)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,21,22,25).
What are the key properties of 4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole?
4-(1-azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole has a molecular weight of 332.41 g/mol, XLogP of 5.07, 4 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-dimethyl-1-phenylpropyl)-5-phenyl-2H-triazole is sourced from PubChem (CID 13125623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).