3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide

C21H20ClF3N4O3 — CID 4305072

IUPAC3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
SMILESCOCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)CCCl)cc2)n1
InChIInChI=1S/C21H20ClF3N4O3/c1-31-12-13-32-20-27-19(14-2-4-15(5-3-14)21(23,24)25)29(28-20)17-8-6-16(7-9-17)26-18(30)10-11-22/h2-9H,10-13H2,1H3,(H,26,30)
InChIKeyFJCGGMNRRKOHGM-UHFFFAOYSA-N
MW468.86 g/mol
LogP4.55
Rot. Bonds9

About 3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide

3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide (PubChem CID 4305072) has the molecular formula C21H20ClF3N4O3 and a molecular weight of 468.86 g/mol. Its IUPAC name is 3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
PubChem CID4305072
Molecular FormulaC21H20ClF3N4O3
Molecular Weight468.86 g/mol
Exact Mass468.12
IUPAC Name3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
SMILESCOCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)CCCl)cc2)n1
InChIInChI=1S/C21H20ClF3N4O3/c1-31-12-13-32-20-27-19(14-2-4-15(5-3-14)21(23,24)25)29(28-20)17-8-6-16(7-9-17)26-18(30)10-11-22/h2-9H,10-13H2,1H3,(H,26,30)
InChIKeyFJCGGMNRRKOHGM-UHFFFAOYSA-N
XLogP4.55
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4086000
4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide
CID 3674172
N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
CID 42777246
N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 42778616
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide
CID 127052131
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42809982
2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 1026744
N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810019
1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol
CID 46014119
N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 5012051
3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 3403706
N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide
CID 1026750

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide?
The IUPAC name of 3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide (CID 4305072) is 3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide.
What is the SMILES notation for 3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide?
The canonical SMILES for 3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide is COCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)CCCl)cc2)n1.
What is the InChIKey of 3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide?
The InChIKey is FJCGGMNRRKOHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3/c1-31-12-13-32-20-27-19(14-2-4-15(5-3-14)21(23,24)25)29(28-20)17-8-6-16(7-9-17)26-18(30)10-11-22/h2-9H,10-13H2,1H3,(H,26,30).
What are the key properties of 3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide?
3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide has a molecular weight of 468.86 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 4305072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).