5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

C21H23N5O — CID 130298998

IUPAC5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCN1CC(NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccccc21
InChIInChI=1S/C21H23N5O/c1-26-14-17(12-11-16-9-5-6-10-18(16)26)22-21(27)20-23-19(24-25-20)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyYVZJLNIHUIXYEM-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.58
Rot. Bonds4

About 5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 130298998) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID130298998
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCN1CC(NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccccc21
InChIInChI=1S/C21H23N5O/c1-26-14-17(12-11-16-9-5-6-10-18(16)26)22-21(27)20-23-19(24-25-20)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyYVZJLNIHUIXYEM-UHFFFAOYSA-N
XLogP2.58
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 118557502
CID 118557502
CID 90345427
CID 90345427
CID 118557066
CID 118557066
CID 135314480
CID 135314480
CID 142416011
CID 142416011
CID 155522577
CID 155522577
CID 1132753
CID 1132753
CID 131633051
CID 131633051
CID 1090691
CID 1090691
CID 1504900
CID 1504900
CID 2542208
CID 2542208
CID 4835789
CID 4835789

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (CID 130298998) is 5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is CN1CC(NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccccc21.
What is the InChIKey of 5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is YVZJLNIHUIXYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-26-14-17(12-11-16-9-5-6-10-18(16)26)22-21(27)20-23-19(24-25-20)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3,(H,22,27)(H,23,24,25).
What are the key properties of 5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130298998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).