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

C17H21ClN4O — CID 26279520

IUPAC7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESClc1cccc(CN2CCc3nnc([C@@H]4CCCO4)n3CC2)c1
InChIInChI=1S/C17H21ClN4O/c18-14-4-1-3-13(11-14)12-21-7-6-16-19-20-17(22(16)9-8-21)15-5-2-10-23-15/h1,3-4,11,15H,2,5-10,12H2/t15-/m0/s1
InChIKeyALBPHRRMNWWXGK-HNNXBMFYSA-N
MW332.83 g/mol
LogP2.84
Rot. Bonds3

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

7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 26279520) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID26279520
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESClc1cccc(CN2CCc3nnc([C@@H]4CCCO4)n3CC2)c1
InChIInChI=1S/C17H21ClN4O/c18-14-4-1-3-13(11-14)12-21-7-6-16-19-20-17(22(16)9-8-21)15-5-2-10-23-15/h1,3-4,11,15H,2,5-10,12H2/t15-/m0/s1
InChIKeyALBPHRRMNWWXGK-HNNXBMFYSA-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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Related Compounds

7-[(3,4-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45205383
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
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
7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 29149509
5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole
CID 45251196
3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 26321948
3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75870689
1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82203640
4-[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-1-[(3-chlorophenyl)methyl]piperidine
CID 26329379
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
7-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 163351841
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 95267941

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 26279520) is 7-[(3-chlorophenyl)methyl]-3-[(2S)-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-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is Clc1cccc(CN2CCc3nnc([C@@H]4CCCO4)n3CC2)c1.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is ALBPHRRMNWWXGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c18-14-4-1-3-13(11-14)12-21-7-6-16-19-20-17(22(16)9-8-21)15-5-2-10-23-15/h1,3-4,11,15H,2,5-10,12H2/t15-/m0/s1.
What are the key properties of 7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(3-chlorophenyl)methyl]-3-[(2S)-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-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 26279520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).