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

C22H22ClF3N4O3 — CID 4086000

IUPAC3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
SMILESCCOCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)CCCl)cc2)n1
InChIInChI=1S/C22H22ClF3N4O3/c1-2-32-13-14-33-21-28-20(15-3-5-16(6-4-15)22(24,25)26)30(29-21)18-9-7-17(8-10-18)27-19(31)11-12-23/h3-10H,2,11-14H2,1H3,(H,27,31)
InChIKeyITFUIFWFGSMWDX-UHFFFAOYSA-N
MW482.89 g/mol
LogP4.94
Rot. Bonds10

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

3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide (PubChem CID 4086000) has the molecular formula C22H22ClF3N4O3 and a molecular weight of 482.89 g/mol. Its IUPAC name is 3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
PubChem CID4086000
Molecular FormulaC22H22ClF3N4O3
Molecular Weight482.89 g/mol
Exact Mass482.13
IUPAC Name3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
SMILESCCOCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)CCCl)cc2)n1
InChIInChI=1S/C22H22ClF3N4O3/c1-2-32-13-14-33-21-28-20(15-3-5-16(6-4-15)22(24,25)26)30(29-21)18-9-7-17(8-10-18)27-19(31)11-12-23/h3-10H,2,11-14H2,1H3,(H,27,31)
InChIKeyITFUIFWFGSMWDX-UHFFFAOYSA-N
XLogP4.94
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.94
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'}

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Related Compounds

3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4305072
4-chloro-N-[4-[3-propan-2-yloxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]butanamide
CID 3674172
1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 46014147
4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665149
(2R)-1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177027
N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3,5,5-trimethylhexanamide
CID 4536600
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42809982
N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
CID 42777246
2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 1026744
2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665165
N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide
CID 4565410
N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
CID 42809962

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide?
The IUPAC name of 3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide (CID 4086000) is 3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide.
What is the SMILES notation for 3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide?
The canonical SMILES for 3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide is CCOCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)CCCl)cc2)n1.
What is the InChIKey of 3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide?
The InChIKey is ITFUIFWFGSMWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3/c1-2-32-13-14-33-21-28-20(15-3-5-16(6-4-15)22(24,25)26)30(29-21)18-9-7-17(8-10-18)27-19(31)11-12-23/h3-10H,2,11-14H2,1H3,(H,27,31).
What are the key properties of 3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide?
3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide has a molecular weight of 482.89 g/mol, XLogP of 4.94, 10 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-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 4086000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).