1,3,5-tritert-butyl-1,2,4-triazole

C14H27N3 — CID 21051458

IUPAC1,3,5-tritert-butyl-1,2,4-triazole
SMILESCC(C)(C)c1nc(C(C)(C)C)n(C(C)(C)C)n1
InChIInChI=1S/C14H27N3/c1-12(2,3)10-15-11(13(4,5)6)17(16-10)14(7,8)9/h1-9H3
InChIKeyAIMQVJRCRDMZAH-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.63
Rot. Bonds

About 1,3,5-tritert-butyl-1,2,4-triazole

1,3,5-tritert-butyl-1,2,4-triazole (PubChem CID 21051458) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 1,3,5-tritert-butyl-1,2,4-triazole.

Molecular Properties

Compound Name1,3,5-tritert-butyl-1,2,4-triazole
PubChem CID21051458
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name1,3,5-tritert-butyl-1,2,4-triazole
SMILESCC(C)(C)c1nc(C(C)(C)C)n(C(C)(C)C)n1
InChIInChI=1S/C14H27N3/c1-12(2,3)10-15-11(13(4,5)6)17(16-10)14(7,8)9/h1-9H3
InChIKeyAIMQVJRCRDMZAH-UHFFFAOYSA-N
XLogP3.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tritert-butyl-1,2,4-triazole?
The IUPAC name of 1,3,5-tritert-butyl-1,2,4-triazole (CID 21051458) is 1,3,5-tritert-butyl-1,2,4-triazole.
What is the SMILES notation for 1,3,5-tritert-butyl-1,2,4-triazole?
The canonical SMILES for 1,3,5-tritert-butyl-1,2,4-triazole is CC(C)(C)c1nc(C(C)(C)C)n(C(C)(C)C)n1.
What is the InChIKey of 1,3,5-tritert-butyl-1,2,4-triazole?
The InChIKey is AIMQVJRCRDMZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-12(2,3)10-15-11(13(4,5)6)17(16-10)14(7,8)9/h1-9H3.
What are the key properties of 1,3,5-tritert-butyl-1,2,4-triazole?
1,3,5-tritert-butyl-1,2,4-triazole has a molecular weight of 237.39 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tritert-butyl-1,2,4-triazole is sourced from PubChem (CID 21051458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).