1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide

C21H23FN4O2 — CID 55888670

IUPAC1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCCCOCCc2ccccc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2/c1-16-20(24-25-26(16)19-10-8-18(22)9-11-19)21(27)23-13-5-14-28-15-12-17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3,(H,23,27)
InChIKeyJDIWODHSZJTAKY-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.09
Rot. Bonds9

About 1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide

1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide (PubChem CID 55888670) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide
PubChem CID55888670
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCCCOCCc2ccccc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2/c1-16-20(24-25-26(16)19-10-8-18(22)9-11-19)21(27)23-13-5-14-28-15-12-17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3,(H,23,27)
InChIKeyJDIWODHSZJTAKY-UHFFFAOYSA-N
XLogP3.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.09
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

N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 78856391
1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide
CID 86928675
1-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyltriazole-4-carboxamide
CID 4874239
1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858088
N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 16654263
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-1-phenyltriazole-4-carboxamide
CID 49408095
1-(4-fluorophenyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide
CID 55803536
1-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858215
1-(4-fluorophenyl)-5-methyl-N-[(1R)-1-phenylethyl]triazole-4-carboxamide
CID 27245858
1-(4-fluorophenyl)-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 6464147
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide (CID 55888670) is 1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide is Cc1c(C(=O)NCCCOCCc2ccccc2)nnn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide?
The InChIKey is JDIWODHSZJTAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-16-20(24-25-26(16)19-10-8-18(22)9-11-19)21(27)23-13-5-14-28-15-12-17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3,(H,23,27).
What are the key properties of 1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide?
1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methyl-N-[3-(2-phenylethoxy)propyl]triazole-4-carboxamide is sourced from PubChem (CID 55888670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).