N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide

C20H20F2N4O2 — CID 55598581

IUPACN-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCCCOc2ccc(F)cc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C20H20F2N4O2/c1-14-19(24-25-26(14)17-8-4-15(21)5-9-17)20(27)23-12-2-3-13-28-18-10-6-16(22)7-11-18/h4-11H,2-3,12-13H2,1H3,(H,23,27)
InChIKeyLNQQBTFJOIFFQG-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.44
Rot. Bonds8

About N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide

N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55598581) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID55598581
Molecular FormulaC20H20F2N4O2
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC NameN-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCCCOc2ccc(F)cc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C20H20F2N4O2/c1-14-19(24-25-26(14)17-8-4-15(21)5-9-17)20(27)23-12-2-3-13-28-18-10-6-16(22)7-11-18/h4-11H,2-3,12-13H2,1H3,(H,23,27)
InChIKeyLNQQBTFJOIFFQG-UHFFFAOYSA-N
XLogP3.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide
CID 55888670
1-(4-fluorophenyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide
CID 55803536
1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide
CID 86928675
1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858088
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119433022
N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55760014
1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82199810
N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide
CID 17015548
(2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 97337600
1-(4-ethoxyphenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 23610595
7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid
CID 119227588
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119503210

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (CID 55598581) is N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCCCCOc2ccc(F)cc2)nnn1-c1ccc(F)cc1.
What is the InChIKey of N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is LNQQBTFJOIFFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2/c1-14-19(24-25-26(14)17-8-4-15(21)5-9-17)20(27)23-12-2-3-13-28-18-10-6-16(22)7-11-18/h4-11H,2-3,12-13H2,1H3,(H,23,27).
What are the key properties of N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 386.40 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55598581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).