5-azido-3-phenyl-1H-1,2,4-triazole

C8H6N6 — CID 137205279

IUPAC5-azido-3-phenyl-1H-1,2,4-triazole
SMILES[N-]=[N+]=Nc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C8H6N6/c9-14-13-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKeyFOMLKWQIODZKHK-UHFFFAOYSA-N
MW186.18 g/mol
LogP2.41
Rot. Bonds2

About 5-azido-3-phenyl-1H-1,2,4-triazole

5-azido-3-phenyl-1H-1,2,4-triazole (PubChem CID 137205279) has the molecular formula C8H6N6 and a molecular weight of 186.18 g/mol. Its IUPAC name is 5-azido-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-azido-3-phenyl-1H-1,2,4-triazole
PubChem CID137205279
Molecular FormulaC8H6N6
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Name5-azido-3-phenyl-1H-1,2,4-triazole
SMILES[N-]=[N+]=Nc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C8H6N6/c9-14-13-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKeyFOMLKWQIODZKHK-UHFFFAOYSA-N
XLogP2.41
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 52.41
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

5-azido-1H-1,2,4-triazol-3-amine
CID 135889704
4-azido-2-phenylpyrimidine
CID 13157501
3,5-bis(4-phenylphenyl)-1H-1,2,4-triazole
CID 150089010
3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride
CID 23337879
5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole
CID 135081190
3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole
CID 59302212
4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 4570745
5-cyclopropyl-3-phenyl-1H-1,2,4-triazole
CID 61338880
(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrobromide
CID 146014408
3,5-bis(5-phenyl-1H-1,2,4-triazol-3-yl)pyridine
CID 118529419
3-azido-5,6-diphenyl-1,2,4-triazine
CID 15395171
3,5-diphenyl-1H-1,2,4-triazole;2H-triazole
CID 175519989

Frequently Asked Questions

What is the IUPAC name of 5-azido-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-azido-3-phenyl-1H-1,2,4-triazole (CID 137205279) is 5-azido-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-azido-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-azido-3-phenyl-1H-1,2,4-triazole is [N-]=[N+]=Nc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-azido-3-phenyl-1H-1,2,4-triazole?
The InChIKey is FOMLKWQIODZKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6/c9-14-13-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12).
What are the key properties of 5-azido-3-phenyl-1H-1,2,4-triazole?
5-azido-3-phenyl-1H-1,2,4-triazole has a molecular weight of 186.18 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 137205279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).