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

C24H24N4O3S — CID 42810027

IUPACN-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESCCOCCOc1nc(-c2ccccc2C)n(-c2cccc(NC(=O)c3cccs3)c2)n1
InChIInChI=1S/C24H24N4O3S/c1-3-30-13-14-31-24-26-22(20-11-5-4-8-17(20)2)28(27-24)19-10-6-9-18(16-19)25-23(29)21-12-7-15-32-21/h4-12,15-16H,3,13-14H2,1-2H3,(H,25,29)
InChIKeyPSDJPUJZZRLVPI-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.97
Rot. Bonds9

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

N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 42810027) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
PubChem CID42810027
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESCCOCCOc1nc(-c2ccccc2C)n(-c2cccc(NC(=O)c3cccs3)c2)n1
InChIInChI=1S/C24H24N4O3S/c1-3-30-13-14-31-24-26-22(20-11-5-4-8-17(20)2)28(27-24)19-10-6-9-18(16-19)25-23(29)21-12-7-15-32-21/h4-12,15-16H,3,13-14H2,1-2H3,(H,25,29)
InChIKeyPSDJPUJZZRLVPI-UHFFFAOYSA-N
XLogP4.97
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.97
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-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24718282
N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42810017
N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 46134218
N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide
CID 4565410
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-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810011
3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4049573
N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
CID 42809962
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4173586
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 1029256

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide (CID 42810027) is N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide is CCOCCOc1nc(-c2ccccc2C)n(-c2cccc(NC(=O)c3cccs3)c2)n1.
What is the InChIKey of N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is PSDJPUJZZRLVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-3-30-13-14-31-24-26-22(20-11-5-4-8-17(20)2)28(27-24)19-10-6-9-18(16-19)25-23(29)21-12-7-15-32-21/h4-12,15-16H,3,13-14H2,1-2H3,(H,25,29).
What are the key properties of N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide?
N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42810027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).