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

C16H20N4O — CID 114336736

IUPAC1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCC(C)n1ncnc1CN1CCCC(=O)c2ccccc21
InChIInChI=1S/C16H20N4O/c1-12(2)20-16(17-11-18-20)10-19-9-5-8-15(21)13-6-3-4-7-14(13)19/h3-4,6-7,11-12H,5,8-10H2,1-2H3
InChIKeyKKLBUYWBYIEIFC-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.84
Rot. Bonds3

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

1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336736) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336736
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCC(C)n1ncnc1CN1CCCC(=O)c2ccccc21
InChIInChI=1S/C16H20N4O/c1-12(2)20-16(17-11-18-20)10-19-9-5-8-15(21)13-6-3-4-7-14(13)19/h3-4,6-7,11-12H,5,8-10H2,1-2H3
InChIKeyKKLBUYWBYIEIFC-UHFFFAOYSA-N
XLogP2.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336736) is 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is CC(C)n1ncnc1CN1CCCC(=O)c2ccccc21.
What is the InChIKey of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is KKLBUYWBYIEIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-12(2)20-16(17-11-18-20)10-19-9-5-8-15(21)13-6-3-4-7-14(13)19/h3-4,6-7,11-12H,5,8-10H2,1-2H3.
What are the key properties of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 284.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).