2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

C21H28N6 — CID 163306292

IUPAC2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCCCCc1ncc(CN2CCc3nc(Cc4ccccc4)nn3CC2)[nH]1
InChIInChI=1S/C21H28N6/c1-2-3-9-19-22-15-18(23-19)16-26-11-10-21-24-20(25-27(21)13-12-26)14-17-7-5-4-6-8-17/h4-8,15H,2-3,9-14,16H2,1H3,(H,22,23)
InChIKeyWZOVVIALVJGCST-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.99
Rot. Bonds7

About 2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (PubChem CID 163306292) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
PubChem CID163306292
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCCCCc1ncc(CN2CCc3nc(Cc4ccccc4)nn3CC2)[nH]1
InChIInChI=1S/C21H28N6/c1-2-3-9-19-22-15-18(23-19)16-26-11-10-21-24-20(25-27(21)13-12-26)14-17-7-5-4-6-8-17/h4-8,15H,2-3,9-14,16H2,1H3,(H,22,23)
InChIKeyWZOVVIALVJGCST-UHFFFAOYSA-N
XLogP2.99
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56901130
2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162627010
1-(benzenesulfonyl)-4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazine
CID 56906121
(3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one
CID 95402715
N-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-methylpiperidin-3-amine
CID 45228125
2-[4-[(2-butyl-1H-imidazol-5-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45205775
4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid
CID 122561842
[(3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 25274405
7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162637274
1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70748231
2-benzyl-6-butyl-5,7-dihydro-[1,2,4]triazolo[5,1-b][1,3,5]thiadiazine
CID 16751720
[1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 56705169

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The IUPAC name of 2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (CID 163306292) is 2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.
What is the SMILES notation for 2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is CCCCc1ncc(CN2CCc3nc(Cc4ccccc4)nn3CC2)[nH]1.
What is the InChIKey of 2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The InChIKey is WZOVVIALVJGCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-2-3-9-19-22-15-18(23-19)16-26-11-10-21-24-20(25-27(21)13-12-26)14-17-7-5-4-6-8-17/h4-8,15H,2-3,9-14,16H2,1H3,(H,22,23).
What are the key properties of 2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine has a molecular weight of 364.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 163306292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).