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

C17H21ClN4O — CID 56855517

IUPAC7-[(2-chlorophenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESClc1ccccc1CN1CCc2nnc(C3CCCO3)n2CC1
InChIInChI=1S/C17H21ClN4O/c18-14-5-2-1-4-13(14)12-21-8-7-16-19-20-17(22(16)10-9-21)15-6-3-11-23-15/h1-2,4-5,15H,3,6-12H2
InChIKeyRYPIOXXCDGDQCR-UHFFFAOYSA-N
MW332.83 g/mol
LogP2.84
Rot. Bonds3

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

7-[(2-chlorophenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 56855517) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID56855517
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name7-[(2-chlorophenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESClc1ccccc1CN1CCc2nnc(C3CCCO3)n2CC1
InChIInChI=1S/C17H21ClN4O/c18-14-5-2-1-4-13(14)12-21-8-7-16-19-20-17(22(16)10-9-21)15-6-3-11-23-15/h1-2,4-5,15H,3,6-12H2
InChIKeyRYPIOXXCDGDQCR-UHFFFAOYSA-N
XLogP2.84
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)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-[(2-chlorophenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 56855517) is 7-[(2-chlorophenyl)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-[(2-chlorophenyl)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-[(2-chlorophenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is Clc1ccccc1CN1CCc2nnc(C3CCCO3)n2CC1.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is RYPIOXXCDGDQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c18-14-5-2-1-4-13(14)12-21-8-7-16-19-20-17(22(16)10-9-21)15-6-3-11-23-15/h1-2,4-5,15H,3,6-12H2.
What are the key properties of 7-[(2-chlorophenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(2-chlorophenyl)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 332.83 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)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 56855517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).