1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole

C12H23N3 — CID 155114186

IUPAC1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole
SMILESCCC(C)(C)c1nnn(C(C)(C)C)c1C
InChIInChI=1S/C12H23N3/c1-8-12(6,7)10-9(2)15(14-13-10)11(3,4)5/h8H2,1-7H3
InChIKeyUIFLSBNRHGHGSR-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.03
Rot. Bonds2

About 1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole

1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole (PubChem CID 155114186) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole.

Molecular Properties

Compound Name1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole
PubChem CID155114186
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole
SMILESCCC(C)(C)c1nnn(C(C)(C)C)c1C
InChIInChI=1S/C12H23N3/c1-8-12(6,7)10-9(2)15(14-13-10)11(3,4)5/h8H2,1-7H3
InChIKeyUIFLSBNRHGHGSR-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole?
The IUPAC name of 1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole (CID 155114186) is 1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole.
What is the SMILES notation for 1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole?
The canonical SMILES for 1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole is CCC(C)(C)c1nnn(C(C)(C)C)c1C.
What is the InChIKey of 1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole?
The InChIKey is UIFLSBNRHGHGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-8-12(6,7)10-9(2)15(14-13-10)11(3,4)5/h8H2,1-7H3.
What are the key properties of 1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole?
1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole has a molecular weight of 209.34 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methyl-4-(2-methylbutan-2-yl)triazole is sourced from PubChem (CID 155114186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).