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

C20H19N5O2 — CID 90345427

IUPAC5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C20H19N5O2/c26-19-16(11-10-14-8-4-5-9-15(14)21-19)22-20(27)18-23-17(24-25-18)12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,21,26)(H,22,27)(H,23,24,25)/t16-/m0/s1
InChIKeyBHGLFKVEJPVPQY-INIZCTEOSA-N
MW361.41 g/mol
LogP2.08
Rot. Bonds4

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

5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 90345427) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID90345427
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C20H19N5O2/c26-19-16(11-10-14-8-4-5-9-15(14)21-19)22-20(27)18-23-17(24-25-18)12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,21,26)(H,22,27)(H,23,24,25)/t16-/m0/s1
InChIKeyBHGLFKVEJPVPQY-INIZCTEOSA-N
XLogP2.08
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 90345427) is 5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CCc2ccccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is BHGLFKVEJPVPQY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N5O2/c26-19-16(11-10-14-8-4-5-9-15(14)21-19)22-20(27)18-23-17(24-25-18)12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,21,26)(H,22,27)(H,23,24,25)/t16-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 361.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90345427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).