N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide

C19H17FN4O3 — CID 645428

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
SMILESCC(c1ccc(F)cc1)n1cc(C(=O)NCc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C19H17FN4O3/c1-12(14-3-5-15(20)6-4-14)24-10-16(22-23-24)19(25)21-9-13-2-7-17-18(8-13)27-11-26-17/h2-8,10,12H,9,11H2,1H3,(H,21,25)
InChIKeyXRISWCILCYEZHJ-UHFFFAOYSA-N
MW368.37 g/mol
LogP2.69
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide (PubChem CID 645428) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
PubChem CID645428
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
SMILESCC(c1ccc(F)cc1)n1cc(C(=O)NCc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C19H17FN4O3/c1-12(14-3-5-15(20)6-4-14)24-10-16(22-23-24)19(25)21-9-13-2-7-17-18(8-13)27-11-26-17/h2-8,10,12H,9,11H2,1H3,(H,21,25)
InChIKeyXRISWCILCYEZHJ-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 2135889
Pyrazine-2-carboxylic acid benzo[1,3]dioxol-5-ylmethyl-[benzylcarbamoyl-(4-methoxy-phenyl)-methyl]-amide
CID 3188483
[1,2,5]Thiadiazole-3-carboxylic acid benzo[1,3]dioxol-5-ylmethyl-(cyclohexylcarbamoyl-pyridin-4-yl-methyl)-amide
CID 3200707
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[(3-ethoxypropyl)amino]-1-(4-methoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 16193130
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-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
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide
CID 90643615

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide (CID 645428) is N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide is CC(c1ccc(F)cc1)n1cc(C(=O)NCc2ccc3c(c2)OCO3)nn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide?
The InChIKey is XRISWCILCYEZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-12(14-3-5-15(20)6-4-14)24-10-16(22-23-24)19(25)21-9-13-2-7-17-18(8-13)27-11-26-17/h2-8,10,12H,9,11H2,1H3,(H,21,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide has a molecular weight of 368.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 645428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).