5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

C21H19N7O — CID 130299153

IUPAC5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccccc2-n2cnnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H19N7O/c29-21(19-24-18(25-26-19)12-14-6-2-1-3-7-14)23-16-11-10-15-8-4-5-9-17(15)28-13-22-27-20(16)28/h1-9,13,16H,10-12H2,(H,23,29)(H,24,25,26)/t16-/m0/s1
InChIKeyCHPJWDWTCMTQOD-INIZCTEOSA-N
MW385.43 g/mol
LogP2.39
Rot. Bonds4

About 5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 130299153) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID130299153
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccccc2-n2cnnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H19N7O/c29-21(19-24-18(25-26-19)12-14-6-2-1-3-7-14)23-16-11-10-15-8-4-5-9-17(15)28-13-22-27-20(16)28/h1-9,13,16H,10-12H2,(H,23,29)(H,24,25,26)/t16-/m0/s1
InChIKeyCHPJWDWTCMTQOD-INIZCTEOSA-N
XLogP2.39
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 130299153) is 5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CCc2ccccc2-n2cnnc21)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is CHPJWDWTCMTQOD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19N7O/c29-21(19-24-18(25-26-19)12-14-6-2-1-3-7-14)23-16-11-10-15-8-4-5-9-17(15)28-13-22-27-20(16)28/h1-9,13,16H,10-12H2,(H,23,29)(H,24,25,26)/t16-/m0/s1.
What are the key properties of 5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 385.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130299153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).