(3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

C11H16N6O — CID 69382731

IUPAC(3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCCc1nc(C(C)(C)C)nn1C(=O)n1cncn1
InChIInChI=1S/C11H16N6O/c1-5-8-14-9(11(2,3)4)15-17(8)10(18)16-7-12-6-13-16/h6-7H,5H2,1-4H3
InChIKeyZSMUHWCTADYOGR-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.25
Rot. Bonds1

About (3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

(3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 69382731) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is (3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
PubChem CID69382731
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name(3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCCc1nc(C(C)(C)C)nn1C(=O)n1cncn1
InChIInChI=1S/C11H16N6O/c1-5-8-14-9(11(2,3)4)15-17(8)10(18)16-7-12-6-13-16/h6-7H,5H2,1-4H3
InChIKeyZSMUHWCTADYOGR-UHFFFAOYSA-N
XLogP1.25
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.25
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-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (CID 69382731) is (3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is CCc1nc(C(C)(C)C)nn1C(=O)n1cncn1.
What is the InChIKey of (3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is ZSMUHWCTADYOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c1-5-8-14-9(11(2,3)4)15-17(8)10(18)16-7-12-6-13-16/h6-7H,5H2,1-4H3.
What are the key properties of (3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
(3-tert-butyl-5-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 248.29 g/mol, XLogP of 1.25, 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-ethyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69382731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).