[4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone

C13H20N6O — CID 90997707

IUPAC[4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESCC(C)Cc1nnn(C(=O)n2ccnn2)c1CC(C)C
InChIInChI=1S/C13H20N6O/c1-9(2)7-11-12(8-10(3)4)19(17-15-11)13(20)18-6-5-14-16-18/h5-6,9-10H,7-8H2,1-4H3
InChIKeyUBUZWZDVWWJRQY-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.78
Rot. Bonds4

About [4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone

[4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone (PubChem CID 90997707) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is [4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone.

Molecular Properties

Compound Name[4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
PubChem CID90997707
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name[4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESCC(C)Cc1nnn(C(=O)n2ccnn2)c1CC(C)C
InChIInChI=1S/C13H20N6O/c1-9(2)7-11-12(8-10(3)4)19(17-15-11)13(20)18-6-5-14-16-18/h5-6,9-10H,7-8H2,1-4H3
InChIKeyUBUZWZDVWWJRQY-UHFFFAOYSA-N
XLogP1.78
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone?
The IUPAC name of [4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone (CID 90997707) is [4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone.
What is the SMILES notation for [4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone?
The canonical SMILES for [4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone is CC(C)Cc1nnn(C(=O)n2ccnn2)c1CC(C)C.
What is the InChIKey of [4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone?
The InChIKey is UBUZWZDVWWJRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-9(2)7-11-12(8-10(3)4)19(17-15-11)13(20)18-6-5-14-16-18/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of [4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone?
[4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone has a molecular weight of 276.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone is sourced from PubChem (CID 90997707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).