2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride

C19H28ClN5O — CID 163341350

IUPAC2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride
SMILESCc1nc([C@@H](N)C(C)C)n(CC(=O)N2CCCc3ccccc3C2)n1.Cl
InChIInChI=1S/C19H27N5O.ClH/c1-13(2)18(20)19-21-14(3)22-24(19)12-17(25)23-10-6-9-15-7-4-5-8-16(15)11-23;/h4-5,7-8,13,18H,6,9-12,20H2,1-3H3;1H/t18-;/m0./s1
InChIKeyPYMLAGNFYBRZIM-FERBBOLQSA-N
MW377.92 g/mol
LogP2.64
Rot. Bonds4

About 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride

2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride (PubChem CID 163341350) has the molecular formula C19H28ClN5O and a molecular weight of 377.92 g/mol. Its IUPAC name is 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride
PubChem CID163341350
Molecular FormulaC19H28ClN5O
Molecular Weight377.92 g/mol
Exact Mass377.20
IUPAC Name2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride
SMILESCc1nc([C@@H](N)C(C)C)n(CC(=O)N2CCCc3ccccc3C2)n1.Cl
InChIInChI=1S/C19H27N5O.ClH/c1-13(2)18(20)19-21-14(3)22-24(19)12-17(25)23-10-6-9-15-7-4-5-8-16(15)11-23;/h4-5,7-8,13,18H,6,9-12,20H2,1-3H3;1H/t18-;/m0./s1
InChIKeyPYMLAGNFYBRZIM-FERBBOLQSA-N
XLogP2.64
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride with MolForge

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Related Compounds

2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride
CID 163341159
2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 154923113
(1R,9S)-11-[2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 154921364
2-(3-aminopyrazol-1-yl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63155036
4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
CID 63153399
2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride
CID 154921383
2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride
CID 119033267
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443
2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone
CID 164688015
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111106760
2-(2-aminophenyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63154719
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride?
The IUPAC name of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride (CID 163341350) is 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride is Cc1nc([C@@H](N)C(C)C)n(CC(=O)N2CCCc3ccccc3C2)n1.Cl.
What is the InChIKey of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride?
The InChIKey is PYMLAGNFYBRZIM-FERBBOLQSA-N. The full InChI is InChI=1S/C19H27N5O.ClH/c1-13(2)18(20)19-21-14(3)22-24(19)12-17(25)23-10-6-9-15-7-4-5-8-16(15)11-23;/h4-5,7-8,13,18H,6,9-12,20H2,1-3H3;1H/t18-;/m0./s1.
What are the key properties of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride?
2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride has a molecular weight of 377.92 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 163341350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).