1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

C20H20N4O — CID 166191718

IUPAC1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cn1cncn1)N1CCCc2ccccc2C1
InChIInChI=1S/C20H20N4O/c25-20(23-11-5-9-16-6-1-2-7-17(16)12-23)19-10-4-3-8-18(19)13-24-15-21-14-22-24/h1-4,6-8,10,14-15H,5,9,11-13H2
InChIKeyFOFFCJQADNWHTG-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.91
Rot. Bonds3

About 1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 166191718) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID166191718
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cn1cncn1)N1CCCc2ccccc2C1
InChIInChI=1S/C20H20N4O/c25-20(23-11-5-9-16-6-1-2-7-17(16)12-23)19-10-4-3-8-18(19)13-24-15-21-14-22-24/h1-4,6-8,10,14-15H,5,9,11-13H2
InChIKeyFOFFCJQADNWHTG-UHFFFAOYSA-N
XLogP2.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 71926365
(2-hydroxyphenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63153618
[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46968592
[4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
CID 119520428
[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 13041721
(4-pyridin-3-yloxypiperidin-1-yl)-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46957220
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
CID 120744051
N-[(1S,3R)-3-cyclopropylcyclohexyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
CID 96565837
3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 17455085
(2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 115540672
2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)phenoxy]acetamide
CID 119125116
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of 1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 166191718) is 1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for 1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for 1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is O=C(c1ccccc1Cn1cncn1)N1CCCc2ccccc2C1.
What is the InChIKey of 1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is FOFFCJQADNWHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c25-20(23-11-5-9-16-6-1-2-7-17(16)12-23)19-10-4-3-8-18(19)13-24-15-21-14-22-24/h1-4,6-8,10,14-15H,5,9,11-13H2.
What are the key properties of 1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 332.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 166191718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).