5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide

C23H24ClN5O4 — CID 134810870

IUPAC5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2nnn3c2CN(Cc2cccc(Cl)c2)C(=O)CC3)cc1OC
InChIInChI=1S/C23H24ClN5O4/c1-32-19-7-6-15(11-20(19)33-2)12-25-23(31)22-18-14-28(13-16-4-3-5-17(24)10-16)21(30)8-9-29(18)27-26-22/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,25,31)
InChIKeyBFSYBURHTKVPJK-UHFFFAOYSA-N
MW469.93 g/mol
LogP2.81
Rot. Bonds7

About 5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide

5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide (PubChem CID 134810870) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide
PubChem CID134810870
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2nnn3c2CN(Cc2cccc(Cl)c2)C(=O)CC3)cc1OC
InChIInChI=1S/C23H24ClN5O4/c1-32-19-7-6-15(11-20(19)33-2)12-25-23(31)22-18-14-28(13-16-4-3-5-17(24)10-16)21(30)8-9-29(18)27-26-22/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,25,31)
InChIKeyBFSYBURHTKVPJK-UHFFFAOYSA-N
XLogP2.81
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide with MolForge

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
2-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 10496902
4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 171854591
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55739706
4-chloro-N-[(3-chlorophenyl)methyl]-2-methoxybenzamide
CID 47449773
2,4-dimethoxy-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 86981629
2-(3-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109309906
N-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53086365
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-methylquinoline-3-carboxamide
CID 55474879
N-[(3-amino-4-methoxyphenyl)methyl]-2-(3-chlorophenyl)acetamide
CID 62503557
2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 71448041

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide (CID 134810870) is 5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide is COc1ccc(CNC(=O)c2nnn3c2CN(Cc2cccc(Cl)c2)C(=O)CC3)cc1OC.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide?
The InChIKey is BFSYBURHTKVPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-32-19-7-6-15(11-20(19)33-2)12-25-23(31)22-18-14-28(13-16-4-3-5-17(24)10-16)21(30)8-9-29(18)27-26-22/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,25,31).
What are the key properties of 5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide?
5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-7,8-dihydro-4H-triazolo[1,5-a][1,4]diazepine-3-carboxamide is sourced from PubChem (CID 134810870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).