(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone

C13H14N4O2 — CID 139001619

IUPAC(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone
SMILESCC1COc2ccccc2CN1C(=O)c1cn[nH]n1
InChIInChI=1S/C13H14N4O2/c1-9-8-19-12-5-3-2-4-10(12)7-17(9)13(18)11-6-14-16-15-11/h2-6,9H,7-8H2,1H3,(H,14,15,16)
InChIKeyXJZYIBWFCYAPTN-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.23
Rot. Bonds1

About (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone

(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone (PubChem CID 139001619) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone
PubChem CID139001619
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone
SMILESCC1COc2ccccc2CN1C(=O)c1cn[nH]n1
InChIInChI=1S/C13H14N4O2/c1-9-8-19-12-5-3-2-4-10(12)7-17(9)13(18)11-6-14-16-15-11/h2-6,9H,7-8H2,1H3,(H,14,15,16)
InChIKeyXJZYIBWFCYAPTN-UHFFFAOYSA-N
XLogP1.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone?
The IUPAC name of (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone (CID 139001619) is (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone.
What is the SMILES notation for (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone?
The canonical SMILES for (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone is CC1COc2ccccc2CN1C(=O)c1cn[nH]n1.
What is the InChIKey of (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone?
The InChIKey is XJZYIBWFCYAPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-8-19-12-5-3-2-4-10(12)7-17(9)13(18)11-6-14-16-15-11/h2-6,9H,7-8H2,1H3,(H,14,15,16).
What are the key properties of (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone?
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone has a molecular weight of 258.28 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 139001619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).