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

C12H22N4 — CID 79451834

IUPAC1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole
SMILESCCn1ncnc1CC1(CC(C)C)CNC1
InChIInChI=1S/C12H22N4/c1-4-16-11(14-9-15-16)6-12(5-10(2)3)7-13-8-12/h9-10,13H,4-8H2,1-3H3
InChIKeyRBULXWHGIAWDBA-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.48
Rot. Bonds5

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

1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole (PubChem CID 79451834) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole
PubChem CID79451834
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole
SMILESCCn1ncnc1CC1(CC(C)C)CNC1
InChIInChI=1S/C12H22N4/c1-4-16-11(14-9-15-16)6-12(5-10(2)3)7-13-8-12/h9-10,13H,4-8H2,1-3H3
InChIKeyRBULXWHGIAWDBA-UHFFFAOYSA-N
XLogP1.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.48
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-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole (CID 79451834) is 1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole is CCn1ncnc1CC1(CC(C)C)CNC1.
What is the InChIKey of 1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole?
The InChIKey is RBULXWHGIAWDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-4-16-11(14-9-15-16)6-12(5-10(2)3)7-13-8-12/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole?
1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole has a molecular weight of 222.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 79451834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).