5-tert-butyl-1H-1,2,4-triazole

C6H11N3 — CID 15745252

IUPAC5-tert-butyl-1H-1,2,4-triazole
SMILESCC(C)(C)c1ncn[nH]1
InChIInChI=1S/C6H11N3/c1-6(2,3)5-7-4-8-9-5/h4H,1-3H3,(H,7,8,9)
InChIKeyOKQVUMMFRMUJMX-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.10
Rot. Bonds

About 5-tert-butyl-1H-1,2,4-triazole

5-tert-butyl-1H-1,2,4-triazole (PubChem CID 15745252) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is 5-tert-butyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-1H-1,2,4-triazole
PubChem CID15745252
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name5-tert-butyl-1H-1,2,4-triazole
SMILESCC(C)(C)c1ncn[nH]1
InChIInChI=1S/C6H11N3/c1-6(2,3)5-7-4-8-9-5/h4H,1-3H3,(H,7,8,9)
InChIKeyOKQVUMMFRMUJMX-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 5-tert-butyl-1H-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-1H-1,2,4-triazole (CID 15745252) is 5-tert-butyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-1H-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-1H-1,2,4-triazole is CC(C)(C)c1ncn[nH]1.
What is the InChIKey of 5-tert-butyl-1H-1,2,4-triazole?
The InChIKey is OKQVUMMFRMUJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3/c1-6(2,3)5-7-4-8-9-5/h4H,1-3H3,(H,7,8,9).
What are the key properties of 5-tert-butyl-1H-1,2,4-triazole?
5-tert-butyl-1H-1,2,4-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 5-tert-butyl-1H-1,2,4-triazole is sourced from PubChem (CID 15745252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).