1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole

C11H20N4 — CID 155175844

IUPAC1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole
SMILESCN1CCCC1c1cn(C(C)(C)C)nn1
InChIInChI=1S/C11H20N4/c1-11(2,3)15-8-9(12-13-15)10-6-5-7-14(10)4/h8,10H,5-7H2,1-4H3
InChIKeyLLYKQGJVJBQZQL-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.80
Rot. Bonds1

About 1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole

1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole (PubChem CID 155175844) has the molecular formula C11H20N4 and a molecular weight of 208.31 g/mol. Its IUPAC name is 1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole.

Molecular Properties

Compound Name1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole
PubChem CID155175844
Molecular FormulaC11H20N4
Molecular Weight208.31 g/mol
Exact Mass208.17
IUPAC Name1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole
SMILESCN1CCCC1c1cn(C(C)(C)C)nn1
InChIInChI=1S/C11H20N4/c1-11(2,3)15-8-9(12-13-15)10-6-5-7-14(10)4/h8,10H,5-7H2,1-4H3
InChIKeyLLYKQGJVJBQZQL-UHFFFAOYSA-N
XLogP1.80
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole?
The IUPAC name of 1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole (CID 155175844) is 1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole.
What is the SMILES notation for 1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole?
The canonical SMILES for 1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole is CN1CCCC1c1cn(C(C)(C)C)nn1.
What is the InChIKey of 1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole?
The InChIKey is LLYKQGJVJBQZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4/c1-11(2,3)15-8-9(12-13-15)10-6-5-7-14(10)4/h8,10H,5-7H2,1-4H3.
What are the key properties of 1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole?
1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole has a molecular weight of 208.31 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1-methylpyrrolidin-2-yl)triazole is sourced from PubChem (CID 155175844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).