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

C20H22N4O2 — CID 126463339

IUPAC4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol
SMILESCOc1ccc(O)c(CN2CCc3nnc(-c4ccccc4)n3CC2)c1
InChIInChI=1S/C20H22N4O2/c1-26-17-7-8-18(25)16(13-17)14-23-10-9-19-21-22-20(24(19)12-11-23)15-5-3-2-4-6-15/h2-8,13,25H,9-12,14H2,1H3
InChIKeyMNUXFVYXAAEYLO-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.72
Rot. Bonds4

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

4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol (PubChem CID 126463339) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol
PubChem CID126463339
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol
SMILESCOc1ccc(O)c(CN2CCc3nnc(-c4ccccc4)n3CC2)c1
InChIInChI=1S/C20H22N4O2/c1-26-17-7-8-18(25)16(13-17)14-23-10-9-19-21-22-20(24(19)12-11-23)15-5-3-2-4-6-15/h2-8,13,25H,9-12,14H2,1H3
InChIKeyMNUXFVYXAAEYLO-UHFFFAOYSA-N
XLogP2.72
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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
N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 42451719
N-[(1R)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 42451721
4-methoxy-2-[(4-propylpiperazin-1-yl)methyl]phenol
CID 82975290
4-methoxy-2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol
CID 782278
2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061405
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
4-methoxy-2-(1,4,7-triazonan-1-ylmethyl)phenol
CID 165144364
N-[1-[7-[(2-hydroxy-4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45167010
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
2-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenol
CID 1371281
4-methoxy-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 82981208

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol?
The IUPAC name of 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) is 4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol?
The canonical SMILES for 4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol is COc1ccc(O)c(CN2CCc3nnc(-c4ccccc4)n3CC2)c1.
What is the InChIKey of 4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol?
The InChIKey is MNUXFVYXAAEYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-26-17-7-8-18(25)16(13-17)14-23-10-9-19-21-22-20(24(19)12-11-23)15-5-3-2-4-6-15/h2-8,13,25H,9-12,14H2,1H3.
What are the key properties of 4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol?
4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol has a molecular weight of 350.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol is sourced from PubChem (CID 126463339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).