1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole

C9H16N4 — CID 79451521

IUPAC1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole
SMILESCCn1ncnc1CC1(C)CNC1
InChIInChI=1S/C9H16N4/c1-3-13-8(11-7-12-13)4-9(2)5-10-6-9/h7,10H,3-6H2,1-2H3
InChIKeyKZMVEMJRYXIFHD-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.45
Rot. Bonds3

About 1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole

1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole (PubChem CID 79451521) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole
PubChem CID79451521
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole
SMILESCCn1ncnc1CC1(C)CNC1
InChIInChI=1S/C9H16N4/c1-3-13-8(11-7-12-13)4-9(2)5-10-6-9/h7,10H,3-6H2,1-2H3
InChIKeyKZMVEMJRYXIFHD-UHFFFAOYSA-N
XLogP0.45
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole?
The IUPAC name of 1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole (CID 79451521) is 1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole is CCn1ncnc1CC1(C)CNC1.
What is the InChIKey of 1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole?
The InChIKey is KZMVEMJRYXIFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-3-13-8(11-7-12-13)4-9(2)5-10-6-9/h7,10H,3-6H2,1-2H3.
What are the key properties of 1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole?
1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole has a molecular weight of 180.25 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 79451521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).