[5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

C13H20N6O — CID 69381176

IUPAC[5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCCCc1nc(CC(C)(C)C)n(C(=O)n2cncn2)n1
InChIInChI=1S/C13H20N6O/c1-5-6-10-16-11(7-13(2,3)4)19(17-10)12(20)18-9-14-8-15-18/h8-9H,5-7H2,1-4H3
InChIKeyQFSFMYBDEBXCEH-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.93
Rot. Bonds3

About [5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

[5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381176) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is [5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69381176
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name[5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCCCc1nc(CC(C)(C)C)n(C(=O)n2cncn2)n1
InChIInChI=1S/C13H20N6O/c1-5-6-10-16-11(7-13(2,3)4)19(17-10)12(20)18-9-14-8-15-18/h8-9H,5-7H2,1-4H3
InChIKeyQFSFMYBDEBXCEH-UHFFFAOYSA-N
XLogP1.93
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69381176) is [5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CCCc1nc(CC(C)(C)C)n(C(=O)n2cncn2)n1.
What is the InChIKey of [5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is QFSFMYBDEBXCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-5-6-10-16-11(7-13(2,3)4)19(17-10)12(20)18-9-14-8-15-18/h8-9H,5-7H2,1-4H3.
What are the key properties of [5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 276.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).