4-tert-butyl-1-(3,3-dimethylbutyl)triazole

C12H23N3 — CID 90801752

IUPAC4-tert-butyl-1-(3,3-dimethylbutyl)triazole
SMILESCC(C)(C)CCn1cc(C(C)(C)C)nn1
InChIInChI=1S/C12H23N3/c1-11(2,3)7-8-15-9-10(13-14-15)12(4,5)6/h9H,7-8H2,1-6H3
InChIKeyFTYLRYZLUMDULE-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.01
Rot. Bonds2

About 4-tert-butyl-1-(3,3-dimethylbutyl)triazole

4-tert-butyl-1-(3,3-dimethylbutyl)triazole (PubChem CID 90801752) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 4-tert-butyl-1-(3,3-dimethylbutyl)triazole.

Molecular Properties

Compound Name4-tert-butyl-1-(3,3-dimethylbutyl)triazole
PubChem CID90801752
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name4-tert-butyl-1-(3,3-dimethylbutyl)triazole
SMILESCC(C)(C)CCn1cc(C(C)(C)C)nn1
InChIInChI=1S/C12H23N3/c1-11(2,3)7-8-15-9-10(13-14-15)12(4,5)6/h9H,7-8H2,1-6H3
InChIKeyFTYLRYZLUMDULE-UHFFFAOYSA-N
XLogP3.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3,3-dimethylbutyl)triazole?
The IUPAC name of 4-tert-butyl-1-(3,3-dimethylbutyl)triazole (CID 90801752) is 4-tert-butyl-1-(3,3-dimethylbutyl)triazole.
What is the SMILES notation for 4-tert-butyl-1-(3,3-dimethylbutyl)triazole?
The canonical SMILES for 4-tert-butyl-1-(3,3-dimethylbutyl)triazole is CC(C)(C)CCn1cc(C(C)(C)C)nn1.
What is the InChIKey of 4-tert-butyl-1-(3,3-dimethylbutyl)triazole?
The InChIKey is FTYLRYZLUMDULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-11(2,3)7-8-15-9-10(13-14-15)12(4,5)6/h9H,7-8H2,1-6H3.
What are the key properties of 4-tert-butyl-1-(3,3-dimethylbutyl)triazole?
4-tert-butyl-1-(3,3-dimethylbutyl)triazole has a molecular weight of 209.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(3,3-dimethylbutyl)triazole is sourced from PubChem (CID 90801752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).