4-tert-butyl-2H-triazole

C6H11N3 — CID 20507674

IUPAC4-tert-butyl-2H-triazole
SMILESCC(C)(C)c1cn[nH]n1
InChIInChI=1S/C6H11N3/c1-6(2,3)5-4-7-9-8-5/h4H,1-3H3,(H,7,8,9)
InChIKeyXUNAYSAXQFIFPM-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.10
Rot. Bonds

About 4-tert-butyl-2H-triazole

4-tert-butyl-2H-triazole (PubChem CID 20507674) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is 4-tert-butyl-2H-triazole.

Molecular Properties

Compound Name4-tert-butyl-2H-triazole
PubChem CID20507674
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name4-tert-butyl-2H-triazole
SMILESCC(C)(C)c1cn[nH]n1
InChIInChI=1S/C6H11N3/c1-6(2,3)5-4-7-9-8-5/h4H,1-3H3,(H,7,8,9)
InChIKeyXUNAYSAXQFIFPM-UHFFFAOYSA-N
XLogP1.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2H-triazole?
The IUPAC name of 4-tert-butyl-2H-triazole (CID 20507674) is 4-tert-butyl-2H-triazole.
What is the SMILES notation for 4-tert-butyl-2H-triazole?
The canonical SMILES for 4-tert-butyl-2H-triazole is CC(C)(C)c1cn[nH]n1.
What is the InChIKey of 4-tert-butyl-2H-triazole?
The InChIKey is XUNAYSAXQFIFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3/c1-6(2,3)5-4-7-9-8-5/h4H,1-3H3,(H,7,8,9).
What are the key properties of 4-tert-butyl-2H-triazole?
4-tert-butyl-2H-triazole has a molecular weight of 125.17 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2H-triazole is sourced from PubChem (CID 20507674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).