7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C21H30N4O — CID 45226023

IUPAC7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)Cc1ccc(CN2CCc3nnc(C4CCCO4)n3CC2)cc1
InChIInChI=1S/C21H30N4O/c1-16(2)14-17-5-7-18(8-6-17)15-24-10-9-20-22-23-21(25(20)12-11-24)19-4-3-13-26-19/h5-8,16,19H,3-4,9-15H2,1-2H3
InChIKeyDRZHIWORQJCAHK-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.39
Rot. Bonds5

About 7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 45226023) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID45226023
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)Cc1ccc(CN2CCc3nnc(C4CCCO4)n3CC2)cc1
InChIInChI=1S/C21H30N4O/c1-16(2)14-17-5-7-18(8-6-17)15-24-10-9-20-22-23-21(25(20)12-11-24)19-4-3-13-26-19/h5-8,16,19H,3-4,9-15H2,1-2H3
InChIKeyDRZHIWORQJCAHK-UHFFFAOYSA-N
XLogP3.39
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 45226023) is 7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CC(C)Cc1ccc(CN2CCc3nnc(C4CCCO4)n3CC2)cc1.
What is the InChIKey of 7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is DRZHIWORQJCAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-16(2)14-17-5-7-18(8-6-17)15-24-10-9-20-22-23-21(25(20)12-11-24)19-4-3-13-26-19/h5-8,16,19H,3-4,9-15H2,1-2H3.
What are the key properties of 7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 354.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 45226023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).