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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Related Compounds

1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole
CID 79451834
5-[[3-(2-chlorophenyl)azetidin-3-yl]methyl]-1-ethyl-1,2,4-triazole
CID 79461096
[3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methanol
CID 66060230
3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylpiperidine
CID 107385628
5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole
CID 66058072
3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine
CID 112564080
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 115401406
N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]methyl]propan-1-amine
CID 66024457
8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[4.5]decan-8-ol
CID 114819655
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
3-ethoxy-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-ol
CID 106823381

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).