(3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone

C16H18N4O — CID 134564019

IUPAC(3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
SMILESCC1CN(C(=O)c2nc3n(n2)C(c2ccccc2)CC3)C1
InChIInChI=1S/C16H18N4O/c1-11-9-19(10-11)16(21)15-17-14-8-7-13(20(14)18-15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyYBNLUKYYETYHMP-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.91
Rot. Bonds2

About (3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone

(3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone (PubChem CID 134564019) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is (3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone.

Molecular Properties

Compound Name(3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
PubChem CID134564019
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name(3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
SMILESCC1CN(C(=O)c2nc3n(n2)C(c2ccccc2)CC3)C1
InChIInChI=1S/C16H18N4O/c1-11-9-19(10-11)16(21)15-17-14-8-7-13(20(14)18-15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyYBNLUKYYETYHMP-UHFFFAOYSA-N
XLogP1.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.91
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)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
The IUPAC name of (3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone (CID 134564019) is (3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone.
What is the SMILES notation for (3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
The canonical SMILES for (3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone is CC1CN(C(=O)c2nc3n(n2)C(c2ccccc2)CC3)C1.
What is the InChIKey of (3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
The InChIKey is YBNLUKYYETYHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-11-9-19(10-11)16(21)15-17-14-8-7-13(20(14)18-15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3.
What are the key properties of (3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
(3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone has a molecular weight of 282.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone is sourced from PubChem (CID 134564019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).