1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one

C14H16N4O — CID 107043037

IUPAC1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCn1cc(CN2CCCC(=O)c3ccccc32)nn1
InChIInChI=1S/C14H16N4O/c1-17-9-11(15-16-17)10-18-8-4-7-14(19)12-5-2-3-6-13(12)18/h2-3,5-6,9H,4,7-8,10H2,1H3
InChIKeyPFEWVUZLDIKTHX-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.80
Rot. Bonds2

About 1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one

1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 107043037) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID107043037
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCn1cc(CN2CCCC(=O)c3ccccc32)nn1
InChIInChI=1S/C14H16N4O/c1-17-9-11(15-16-17)10-18-8-4-7-14(19)12-5-2-3-6-13(12)18/h2-3,5-6,9H,4,7-8,10H2,1H3
InChIKeyPFEWVUZLDIKTHX-UHFFFAOYSA-N
XLogP1.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (CID 107043037) is 1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is Cn1cc(CN2CCCC(=O)c3ccccc32)nn1.
What is the InChIKey of 1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is PFEWVUZLDIKTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-17-9-11(15-16-17)10-18-8-4-7-14(19)12-5-2-3-6-13(12)18/h2-3,5-6,9H,4,7-8,10H2,1H3.
What are the key properties of 1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 256.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 107043037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).