7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole

C6H5N5O — CID 146642886

IUPAC7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCc1nc2c(N=C=O)cnn2[nH]1
InChIInChI=1S/C6H5N5O/c1-4-9-6-5(7-3-12)2-8-11(6)10-4/h2H,1H3,(H,9,10)
InChIKeyJOXKANZJUOMRSW-UHFFFAOYSA-N
MW163.14 g/mol
LogP0.33
Rot. Bonds1

About 7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole

7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 146642886) has the molecular formula C6H5N5O and a molecular weight of 163.14 g/mol. Its IUPAC name is 7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID146642886
Molecular FormulaC6H5N5O
Molecular Weight163.14 g/mol
Exact Mass163.05
IUPAC Name7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCc1nc2c(N=C=O)cnn2[nH]1
InChIInChI=1S/C6H5N5O/c1-4-9-6-5(7-3-12)2-8-11(6)10-4/h2H,1H3,(H,9,10)
InChIKeyJOXKANZJUOMRSW-UHFFFAOYSA-N
XLogP0.33
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole (CID 146642886) is 7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole is Cc1nc2c(N=C=O)cnn2[nH]1.
What is the InChIKey of 7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is JOXKANZJUOMRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O/c1-4-9-6-5(7-3-12)2-8-11(6)10-4/h2H,1H3,(H,9,10).
What are the key properties of 7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole?
7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 163.14 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyanato-2-methyl-3H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 146642886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).