(3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone

C8H12N4O — CID 126999610

IUPAC(3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCC1CN(C(=O)c2ncn(C)n2)C1
InChIInChI=1S/C8H12N4O/c1-6-3-12(4-6)8(13)7-9-5-11(2)10-7/h5-6H,3-4H2,1-2H3
InChIKeyABYCVRFKWRAJTO-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.09
Rot. Bonds1

About (3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone

(3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone (PubChem CID 126999610) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is (3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone
PubChem CID126999610
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name(3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCC1CN(C(=O)c2ncn(C)n2)C1
InChIInChI=1S/C8H12N4O/c1-6-3-12(4-6)8(13)7-9-5-11(2)10-7/h5-6H,3-4H2,1-2H3
InChIKeyABYCVRFKWRAJTO-UHFFFAOYSA-N
XLogP-0.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone (CID 126999610) is (3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone is CC1CN(C(=O)c2ncn(C)n2)C1.
What is the InChIKey of (3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is ABYCVRFKWRAJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-6-3-12(4-6)8(13)7-9-5-11(2)10-7/h5-6H,3-4H2,1-2H3.
What are the key properties of (3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone?
(3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 180.21 g/mol, XLogP of -0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 126999610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).