5-azido-3-propan-2-yl-1H-1,2,4-triazole

C5H8N6 — CID 137465701

IUPAC5-azido-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(N=[N+]=[N-])n1
InChIInChI=1S/C5H8N6/c1-3(2)4-7-5(9-8-4)10-11-6/h3H,1-2H3,(H,7,8,9)
InChIKeyHSONBJZVUVDBPP-UHFFFAOYSA-N
MW152.16 g/mol
LogP1.87
Rot. Bonds2

About 5-azido-3-propan-2-yl-1H-1,2,4-triazole

5-azido-3-propan-2-yl-1H-1,2,4-triazole (PubChem CID 137465701) has the molecular formula C5H8N6 and a molecular weight of 152.16 g/mol. Its IUPAC name is 5-azido-3-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-azido-3-propan-2-yl-1H-1,2,4-triazole
PubChem CID137465701
Molecular FormulaC5H8N6
Molecular Weight152.16 g/mol
Exact Mass152.08
IUPAC Name5-azido-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(N=[N+]=[N-])n1
InChIInChI=1S/C5H8N6/c1-3(2)4-7-5(9-8-4)10-11-6/h3H,1-2H3,(H,7,8,9)
InChIKeyHSONBJZVUVDBPP-UHFFFAOYSA-N
XLogP1.87
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.16
LogP ≤ 51.87
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-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-azido-3-propan-2-yl-1H-1,2,4-triazole (CID 137465701) is 5-azido-3-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-azido-3-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-azido-3-propan-2-yl-1H-1,2,4-triazole is CC(C)c1n[nH]c(N=[N+]=[N-])n1.
What is the InChIKey of 5-azido-3-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is HSONBJZVUVDBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N6/c1-3(2)4-7-5(9-8-4)10-11-6/h3H,1-2H3,(H,7,8,9).
What are the key properties of 5-azido-3-propan-2-yl-1H-1,2,4-triazole?
5-azido-3-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 152.16 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-3-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 137465701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).