1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide

C24H30FN5O3S — CID 69370659

IUPAC1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NCCc3cccs3)nn2)c(OCCCCCCF)c1
InChIInChI=1S/C24H30FN5O3S/c1-2-26-23(31)18-9-10-21(22(16-18)33-14-6-4-3-5-12-25)30-17-20(28-29-30)24(32)27-13-11-19-8-7-15-34-19/h7-10,15-17H,2-6,11-14H2,1H3,(H,26,31)(H,27,32)
InChIKeyUCWIAPDWEBCISE-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.96
Rot. Bonds14

About 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide

1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide (PubChem CID 69370659) has the molecular formula C24H30FN5O3S and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
PubChem CID69370659
Molecular FormulaC24H30FN5O3S
Molecular Weight487.60 g/mol
Exact Mass487.21
IUPAC Name1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NCCc3cccs3)nn2)c(OCCCCCCF)c1
InChIInChI=1S/C24H30FN5O3S/c1-2-26-23(31)18-9-10-21(22(16-18)33-14-6-4-3-5-12-25)30-17-20(28-29-30)24(32)27-13-11-19-8-7-15-34-19/h7-10,15-17H,2-6,11-14H2,1H3,(H,26,31)(H,27,32)
InChIKeyUCWIAPDWEBCISE-UHFFFAOYSA-N
XLogP3.96
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide (CID 69370659) is 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide is CCNC(=O)c1ccc(-n2cc(C(=O)NCCc3cccs3)nn2)c(OCCCCCCF)c1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide?
The InChIKey is UCWIAPDWEBCISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3S/c1-2-26-23(31)18-9-10-21(22(16-18)33-14-6-4-3-5-12-25)30-17-20(28-29-30)24(32)27-13-11-19-8-7-15-34-19/h7-10,15-17H,2-6,11-14H2,1H3,(H,26,31)(H,27,32).
What are the key properties of 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide?
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 3.96, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 69370659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).