N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide

C20H20N4O3 — CID 644799

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1)n1cc(C(=O)NCC2COc3ccccc3O2)nn1
InChIInChI=1S/C20H20N4O3/c1-14(15-7-3-2-4-8-15)24-12-17(22-23-24)20(25)21-11-16-13-26-18-9-5-6-10-19(18)27-16/h2-10,12,14,16H,11,13H2,1H3,(H,21,25)
InChIKeyIHWBXVFYMUQQNG-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.46
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide (PubChem CID 644799) has the molecular formula C20H20N4O3 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide
PubChem CID644799
Molecular FormulaC20H20N4O3
Molecular Weight364.40 g/mol
Exact Mass364.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1)n1cc(C(=O)NCC2COc3ccccc3O2)nn1
InChIInChI=1S/C20H20N4O3/c1-14(15-7-3-2-4-8-15)24-12-17(22-23-24)20(25)21-11-16-13-26-18-9-5-6-10-19(18)27-16/h2-10,12,14,16H,11,13H2,1H3,(H,21,25)
InChIKeyIHWBXVFYMUQQNG-UHFFFAOYSA-N
XLogP2.46
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide
CID 118557468
2-(4-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73425889
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885820
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)triazole-4-carboxamide
CID 86765160
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 86765175
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[2-(2-fluoroethoxy)phenyl]triazole-4-carboxamide
CID 90643605
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(2-methoxyphenyl)methyl]triazole-4-carboxamide
CID 90643609
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 90643610
1-benzyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazole-4-carboxamide
CID 90643611
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide
CID 90643612
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[(4-hydroxyphenyl)methyl]triazole-4-carboxamide
CID 90643613
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide
CID 90643614

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide (CID 644799) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide is CC(c1ccccc1)n1cc(C(=O)NCC2COc3ccccc3O2)nn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide?
The InChIKey is IHWBXVFYMUQQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14(15-7-3-2-4-8-15)24-12-17(22-23-24)20(25)21-11-16-13-26-18-9-5-6-10-19(18)27-16/h2-10,12,14,16H,11,13H2,1H3,(H,21,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 644799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).