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

C20H22N4O — CID 29088594

IUPAC7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESc1ccc(COc2cccc(CN3CCc4nncn4CC3)c2)cc1
InChIInChI=1S/C20H22N4O/c1-2-5-17(6-3-1)15-25-19-8-4-7-18(13-19)14-23-10-9-20-22-21-16-24(20)12-11-23/h1-8,13,16H,9-12,14-15H2
InChIKeyFFOFLKBDDZFSNA-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.92
Rot. Bonds5

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

7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 29088594) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID29088594
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESc1ccc(COc2cccc(CN3CCc4nncn4CC3)c2)cc1
InChIInChI=1S/C20H22N4O/c1-2-5-17(6-3-1)15-25-19-8-4-7-18(13-19)14-23-10-9-20-22-21-16-24(20)12-11-23/h1-8,13,16H,9-12,14-15H2
InChIKeyFFOFLKBDDZFSNA-UHFFFAOYSA-N
XLogP2.92
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Related Compounds

4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
1-(4-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methyl]piperazine
CID 2846220
4-(2-methoxyethyl)-1-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26356168
oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 23724163
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340
2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78820196
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 163328359
N-methyl-1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-amine
CID 119905641
7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 26350635
4-phenyl-2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67322694
2-[methyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042919

Frequently Asked Questions

What is the IUPAC name of 7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 29088594) is 7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is c1ccc(COc2cccc(CN3CCc4nncn4CC3)c2)cc1.
What is the InChIKey of 7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is FFOFLKBDDZFSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-2-5-17(6-3-1)15-25-19-8-4-7-18(13-19)14-23-10-9-20-22-21-16-24(20)12-11-23/h1-8,13,16H,9-12,14-15H2.
What are the key properties of 7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 334.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 29088594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).