5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C21H21N5O2 — CID 118557066

IUPAC5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccccc21
InChIInChI=1S/C21H21N5O2/c1-26-17-10-6-5-9-15(17)11-12-16(21(26)28)22-20(27)19-23-18(24-25-19)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,22,27)(H,23,24,25)/t16-/m0/s1
InChIKeyDWEYACIOYHILCZ-INIZCTEOSA-N
MW375.43 g/mol
LogP2.10
Rot. Bonds4

About 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 118557066) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID118557066
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccccc21
InChIInChI=1S/C21H21N5O2/c1-26-17-10-6-5-9-15(17)11-12-16(21(26)28)22-20(27)19-23-18(24-25-19)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,22,27)(H,23,24,25)/t16-/m0/s1
InChIKeyDWEYACIOYHILCZ-INIZCTEOSA-N
XLogP2.10
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

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CID 142416011
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CID 10412837
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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 118557066) is 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccccc21.
What is the InChIKey of 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is DWEYACIOYHILCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-26-17-10-6-5-9-15(17)11-12-16(21(26)28)22-20(27)19-23-18(24-25-19)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,22,27)(H,23,24,25)/t16-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 118557066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).