N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide

C22H19FN4O3S — CID 46134218

IUPACN-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESCOCCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3cccs3)cc2)n1
InChIInChI=1S/C22H19FN4O3S/c1-29-12-13-30-22-25-20(17-5-2-3-6-18(17)23)27(26-22)16-10-8-15(9-11-16)24-21(28)19-7-4-14-31-19/h2-11,14H,12-13H2,1H3,(H,24,28)
InChIKeyGYASRFWWIHMGDS-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.41
Rot. Bonds8

About N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide

N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 46134218) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
PubChem CID46134218
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC NameN-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESCOCCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3cccs3)cc2)n1
InChIInChI=1S/C22H19FN4O3S/c1-29-12-13-30-22-25-20(17-5-2-3-6-18(17)23)27(26-22)16-10-8-15(9-11-16)24-21(28)19-7-4-14-31-19/h2-11,14H,12-13H2,1H3,(H,24,28)
InChIKeyGYASRFWWIHMGDS-UHFFFAOYSA-N
XLogP4.41
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 5012051
N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 1026988
N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 42810027
4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46134213
N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 42775826
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4173586
3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4049573
N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 1026778
N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide
CID 83277238
N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 1026902
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 42838549

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide (CID 46134218) is N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide is COCCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3cccs3)cc2)n1.
What is the InChIKey of N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is GYASRFWWIHMGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-29-12-13-30-22-25-20(17-5-2-3-6-18(17)23)27(26-22)16-10-8-15(9-11-16)24-21(28)19-7-4-14-31-19/h2-11,14H,12-13H2,1H3,(H,24,28).
What are the key properties of N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46134218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).