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

C22H26N6 — CID 74555478

IUPAC3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESc1ccc(-c2nnc3n2CCN(CC2CNNC2c2ccccc2)CC3)cc1
InChIInChI=1S/C22H26N6/c1-3-7-17(8-4-1)21-19(15-23-25-21)16-27-12-11-20-24-26-22(28(20)14-13-27)18-9-5-2-6-10-18/h1-10,19,21,23,25H,11-16H2
InChIKeySUSYYCUHOTXBCS-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.27
Rot. Bonds4

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

3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 74555478) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID74555478
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESc1ccc(-c2nnc3n2CCN(CC2CNNC2c2ccccc2)CC3)cc1
InChIInChI=1S/C22H26N6/c1-3-7-17(8-4-1)21-19(15-23-25-21)16-27-12-11-20-24-26-22(28(20)14-13-27)18-9-5-2-6-10-18/h1-10,19,21,23,25H,11-16H2
InChIKeySUSYYCUHOTXBCS-UHFFFAOYSA-N
XLogP2.27
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-4-propan-2-ylthiadiazole
CID 91828935
1-phenyl-4-[1-[(3-phenylpyrazolidin-4-yl)methyl]piperidin-3-yl]piperazine
CID 75102554
[4-[(2-chlorophenyl)methyl]-1-[(3-phenylpyrazolidin-4-yl)methyl]piperidin-4-yl]methanol
CID 74552846
7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 29208717
4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol
CID 126463339
3-[4-methyl-5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91769754
3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 12764913
methyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 74501024
6-[(3-phenylpyrazolidin-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 75099062
3-phenyl-7-[[1-(2H-tetrazol-5-yl)cyclopropyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 167983862
7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 157015925
(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone
CID 95723576

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 74555478) is 3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is c1ccc(-c2nnc3n2CCN(CC2CNNC2c2ccccc2)CC3)cc1.
What is the InChIKey of 3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is SUSYYCUHOTXBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-3-7-17(8-4-1)21-19(15-23-25-21)16-27-12-11-20-24-26-22(28(20)14-13-27)18-9-5-2-6-10-18/h1-10,19,21,23,25H,11-16H2.
What are the key properties of 3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 374.49 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-[(3-phenylpyrazolidin-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 74555478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).