5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole

C9H16N4 — CID 126997825

IUPAC5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole
SMILESCn1nncc1CN1CCC1(C)C
InChIInChI=1S/C9H16N4/c1-9(2)4-5-13(9)7-8-6-10-11-12(8)3/h6H,4-5,7H2,1-3H3
InChIKeyRTYTYFIGJMUKCU-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.80
Rot. Bonds2

About 5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole

5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole (PubChem CID 126997825) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole.

Molecular Properties

Compound Name5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole
PubChem CID126997825
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole
SMILESCn1nncc1CN1CCC1(C)C
InChIInChI=1S/C9H16N4/c1-9(2)4-5-13(9)7-8-6-10-11-12(8)3/h6H,4-5,7H2,1-3H3
InChIKeyRTYTYFIGJMUKCU-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole?
The IUPAC name of 5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole (CID 126997825) is 5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole.
What is the SMILES notation for 5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole?
The canonical SMILES for 5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole is Cn1nncc1CN1CCC1(C)C.
What is the InChIKey of 5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole?
The InChIKey is RTYTYFIGJMUKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-9(2)4-5-13(9)7-8-6-10-11-12(8)3/h6H,4-5,7H2,1-3H3.
What are the key properties of 5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole?
5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole has a molecular weight of 180.25 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethylazetidin-1-yl)methyl]-1-methyltriazole is sourced from PubChem (CID 126997825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).