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

C3H4N6 — CID 135470574

IUPAC5-azido-3-methyl-1H-1,2,4-triazole
SMILESCc1n[nH]c(N=[N+]=[N-])n1
InChIInChI=1S/C3H4N6/c1-2-5-3(7-6-2)8-9-4/h1H3,(H,5,6,7)
InChIKeyWGPFYYUKVIIOOX-UHFFFAOYSA-N
MW124.11 g/mol
LogP1.05
Rot. Bonds1

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

5-azido-3-methyl-1H-1,2,4-triazole (PubChem CID 135470574) has the molecular formula C3H4N6 and a molecular weight of 124.11 g/mol. Its IUPAC name is 5-azido-3-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-azido-3-methyl-1H-1,2,4-triazole
PubChem CID135470574
Molecular FormulaC3H4N6
Molecular Weight124.11 g/mol
Exact Mass124.05
IUPAC Name5-azido-3-methyl-1H-1,2,4-triazole
SMILESCc1n[nH]c(N=[N+]=[N-])n1
InChIInChI=1S/C3H4N6/c1-2-5-3(7-6-2)8-9-4/h1H3,(H,5,6,7)
InChIKeyWGPFYYUKVIIOOX-UHFFFAOYSA-N
XLogP1.05
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.11
LogP ≤ 51.05
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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Frequently Asked Questions

What is the IUPAC name of 5-azido-3-methyl-1H-1,2,4-triazole?
The IUPAC name of 5-azido-3-methyl-1H-1,2,4-triazole (CID 135470574) is 5-azido-3-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-azido-3-methyl-1H-1,2,4-triazole?
The canonical SMILES for 5-azido-3-methyl-1H-1,2,4-triazole is Cc1n[nH]c(N=[N+]=[N-])n1.
What is the InChIKey of 5-azido-3-methyl-1H-1,2,4-triazole?
The InChIKey is WGPFYYUKVIIOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N6/c1-2-5-3(7-6-2)8-9-4/h1H3,(H,5,6,7).
What are the key properties of 5-azido-3-methyl-1H-1,2,4-triazole?
5-azido-3-methyl-1H-1,2,4-triazole has a molecular weight of 124.11 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-3-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 135470574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).