4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole

C8H14N4 — CID 130698799

IUPAC4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole
SMILESCC1(C)NCCC1n1cnnc1
InChIInChI=1S/C8H14N4/c1-8(2)7(3-4-9-8)12-5-10-11-6-12/h5-7,9H,3-4H2,1-2H3
InChIKeyVVMYTTXJRCGTOZ-UHFFFAOYSA-N
MW166.23 g/mol
LogP0.59
Rot. Bonds1

About 4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole

4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole (PubChem CID 130698799) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole
PubChem CID130698799
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole
SMILESCC1(C)NCCC1n1cnnc1
InChIInChI=1S/C8H14N4/c1-8(2)7(3-4-9-8)12-5-10-11-6-12/h5-7,9H,3-4H2,1-2H3
InChIKeyVVMYTTXJRCGTOZ-UHFFFAOYSA-N
XLogP0.59
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole?
The IUPAC name of 4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole (CID 130698799) is 4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole.
What is the SMILES notation for 4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole?
The canonical SMILES for 4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole is CC1(C)NCCC1n1cnnc1.
What is the InChIKey of 4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole?
The InChIKey is VVMYTTXJRCGTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-8(2)7(3-4-9-8)12-5-10-11-6-12/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole?
4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole has a molecular weight of 166.23 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpyrrolidin-3-yl)-1,2,4-triazole is sourced from PubChem (CID 130698799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).