1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole

C13H16N6O2 — CID 135374471

IUPAC1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole
SMILESCc1c([N+](=O)[O-])cnn1C1CC2C(C1)C2c1ncnn1C
InChIInChI=1S/C13H16N6O2/c1-7-11(19(20)21)5-15-18(7)8-3-9-10(4-8)12(9)13-14-6-16-17(13)2/h5-6,8-10,12H,3-4H2,1-2H3
InChIKeyUVHSULJQWCDOHW-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.59
Rot. Bonds3

About 1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole

1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole (PubChem CID 135374471) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole
PubChem CID135374471
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole
SMILESCc1c([N+](=O)[O-])cnn1C1CC2C(C1)C2c1ncnn1C
InChIInChI=1S/C13H16N6O2/c1-7-11(19(20)21)5-15-18(7)8-3-9-10(4-8)12(9)13-14-6-16-17(13)2/h5-6,8-10,12H,3-4H2,1-2H3
InChIKeyUVHSULJQWCDOHW-UHFFFAOYSA-N
XLogP1.59
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole (CID 135374471) is 1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole is Cc1c([N+](=O)[O-])cnn1C1CC2C(C1)C2c1ncnn1C.
What is the InChIKey of 1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole?
The InChIKey is UVHSULJQWCDOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-7-11(19(20)21)5-15-18(7)8-3-9-10(4-8)12(9)13-14-6-16-17(13)2/h5-6,8-10,12H,3-4H2,1-2H3.
What are the key properties of 1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole?
1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole has a molecular weight of 288.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-(5-methyl-4-nitropyrazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-1,2,4-triazole is sourced from PubChem (CID 135374471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).