2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol

C15H20N4O3 — CID 26358589

IUPAC2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol
SMILESCOc1cc(CN2CCc3nncn3CC2)cc(OC)c1O
InChIInChI=1S/C15H20N4O3/c1-21-12-7-11(8-13(22-2)15(12)20)9-18-4-3-14-17-16-10-19(14)6-5-18/h7-8,10,20H,3-6,9H2,1-2H3
InChIKeyTWJLSYWTNNHTGM-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.06
Rot. Bonds4

About 2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol

2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol (PubChem CID 26358589) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol
PubChem CID26358589
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol
SMILESCOc1cc(CN2CCc3nncn3CC2)cc(OC)c1O
InChIInChI=1S/C15H20N4O3/c1-21-12-7-11(8-13(22-2)15(12)20)9-18-4-3-14-17-16-10-19(14)6-5-18/h7-8,10,20H,3-6,9H2,1-2H3
InChIKeyTWJLSYWTNNHTGM-UHFFFAOYSA-N
XLogP1.06
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 29217251
methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 19388427
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
2,6-dimethoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82981697
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
N-[[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide
CID 29211334
4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1131780
4-[[4-(2-adamantyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1148367
2,6-dimethoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82964690
2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid
CID 17366102
4-(1,3-dihydroisoindol-2-ylmethyl)-2,6-dimethoxyphenol
CID 82958668
(4-ethylpiperazin-1-yl)-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 4567358

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol?
The IUPAC name of 2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol (CID 26358589) is 2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol.
What is the SMILES notation for 2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol?
The canonical SMILES for 2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol is COc1cc(CN2CCc3nncn3CC2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol?
The InChIKey is TWJLSYWTNNHTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-21-12-7-11(8-13(22-2)15(12)20)9-18-4-3-14-17-16-10-19(14)6-5-18/h7-8,10,20H,3-6,9H2,1-2H3.
What are the key properties of 2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol?
2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol has a molecular weight of 304.35 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol is sourced from PubChem (CID 26358589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).