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

C22H26N4O — CID 29208717

IUPAC7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOc1cc(C)c(CN2CCc3nnc(-c4ccccc4)n3CC2)cc1C
InChIInChI=1S/C22H26N4O/c1-16-14-20(27-3)17(2)13-19(16)15-25-10-9-21-23-24-22(26(21)12-11-25)18-7-5-4-6-8-18/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyXJSNYMDLJRYZIV-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.63
Rot. Bonds4

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

7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 29208717) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID29208717
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOc1cc(C)c(CN2CCc3nnc(-c4ccccc4)n3CC2)cc1C
InChIInChI=1S/C22H26N4O/c1-16-14-20(27-3)17(2)13-19(16)15-25-10-9-21-23-24-22(26(21)12-11-25)18-7-5-4-6-8-18/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyXJSNYMDLJRYZIV-UHFFFAOYSA-N
XLogP3.63
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide
CID 26347812
N-[[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 29086807
N-[[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 45178255
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methylpiperidine
CID 2846019
1-(furan-2-ylmethyl)-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazine
CID 23958927
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 8687109
N-[1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45211329
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
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
4-(4-fluorophenyl)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,6-dihydro-2H-pyridine
CID 782013
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2,3-dimethylphenyl)piperazine
CID 8582727

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 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) is 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is COc1cc(C)c(CN2CCc3nnc(-c4ccccc4)n3CC2)cc1C.
What is the InChIKey of 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is XJSNYMDLJRYZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-16-14-20(27-3)17(2)13-19(16)15-25-10-9-21-23-24-22(26(21)12-11-25)18-7-5-4-6-8-18/h4-8,13-14H,9-12,15H2,1-3H3.
What are the key properties of 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 362.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 29208717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).