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

C14H22N6O — CID 69381071

IUPAC[3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)Cc1nc(C(C)(C)C)nn1C(=O)n1cncn1
InChIInChI=1S/C14H22N6O/c1-13(2,3)7-10-17-11(14(4,5)6)18-20(10)12(21)19-9-15-8-16-19/h8-9H,7H2,1-6H3
InChIKeyKJMNDMGNZWXXEK-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.27
Rot. Bonds1

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

[3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381071) has the molecular formula C14H22N6O and a molecular weight of 290.37 g/mol. Its IUPAC name is [3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69381071
Molecular FormulaC14H22N6O
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Name[3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)Cc1nc(C(C)(C)C)nn1C(=O)n1cncn1
InChIInChI=1S/C14H22N6O/c1-13(2,3)7-10-17-11(14(4,5)6)18-20(10)12(21)19-9-15-8-16-19/h8-9H,7H2,1-6H3
InChIKeyKJMNDMGNZWXXEK-UHFFFAOYSA-N
XLogP2.27
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69381071) is [3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CC(C)(C)Cc1nc(C(C)(C)C)nn1C(=O)n1cncn1.
What is the InChIKey of [3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is KJMNDMGNZWXXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O/c1-13(2,3)7-10-17-11(14(4,5)6)18-20(10)12(21)19-9-15-8-16-19/h8-9H,7H2,1-6H3.
What are the key properties of [3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 290.37 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).