N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide

C19H17FN4O3 — CID 653765

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C19H17FN4O3/c20-14-7-5-13(6-8-14)10-24-11-16(22-23-24)19(25)21-9-15-12-26-17-3-1-2-4-18(17)27-15/h1-8,11,15H,9-10,12H2,(H,21,25)
InChIKeyAFLNLZSFANDDPA-UHFFFAOYSA-N
MW368.37 g/mol
LogP2.04
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 653765) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID653765
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C19H17FN4O3/c20-14-7-5-13(6-8-14)10-24-11-16(22-23-24)19(25)21-9-15-12-26-17-3-1-2-4-18(17)27-15/h1-8,11,15H,9-10,12H2,(H,21,25)
InChIKeyAFLNLZSFANDDPA-UHFFFAOYSA-N
XLogP2.04
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide (CID 653765) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide is O=C(NCC1COc2ccccc2O1)c1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is AFLNLZSFANDDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c20-14-7-5-13(6-8-14)10-24-11-16(22-23-24)19(25)21-9-15-12-26-17-3-1-2-4-18(17)27-15/h1-8,11,15H,9-10,12H2,(H,21,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 368.37 g/mol, XLogP of 2.04, 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-[(4-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 653765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).