4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole

C9H16N4 — CID 131089134

IUPAC4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole
SMILESCC1CCN(Cn2cnnc2)C1C
InChIInChI=1S/C9H16N4/c1-8-3-4-13(9(8)2)7-12-5-10-11-6-12/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyIFVXTYJIVWKIBW-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.97
Rot. Bonds2

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

4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole (PubChem CID 131089134) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole
PubChem CID131089134
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole
SMILESCC1CCN(Cn2cnnc2)C1C
InChIInChI=1S/C9H16N4/c1-8-3-4-13(9(8)2)7-12-5-10-11-6-12/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyIFVXTYJIVWKIBW-UHFFFAOYSA-N
XLogP0.97
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole?
The IUPAC name of 4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole (CID 131089134) is 4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole is CC1CCN(Cn2cnnc2)C1C.
What is the InChIKey of 4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole?
The InChIKey is IFVXTYJIVWKIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-8-3-4-13(9(8)2)7-12-5-10-11-6-12/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole?
4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole has a molecular weight of 180.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylpyrrolidin-1-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 131089134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).