N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline

C20H21F3N4O3 — CID 155530175

IUPACN-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline
SMILESCOc1ccc(CCCNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIInChI=1S/C20H21F3N4O3/c1-28-18-8-5-14(10-19(18)29-2)4-3-9-25-16-11-15(30-20(21,22)23)6-7-17(16)27-13-24-12-26-27/h5-8,10-13,25H,3-4,9H2,1-2H3
InChIKeyFHCSGFCICRLMJX-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.23
Rot. Bonds9

About N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline

N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline (PubChem CID 155530175) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline
PubChem CID155530175
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC NameN-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline
SMILESCOc1ccc(CCCNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIInChI=1S/C20H21F3N4O3/c1-28-18-8-5-14(10-19(18)29-2)4-3-9-25-16-11-15(30-20(21,22)23)6-7-17(16)27-13-24-12-26-27/h5-8,10-13,25H,3-4,9H2,1-2H3
InChIKeyFHCSGFCICRLMJX-UHFFFAOYSA-N
XLogP4.23
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline (CID 155530175) is N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline is COc1ccc(CCCNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline?
The InChIKey is FHCSGFCICRLMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-28-18-8-5-14(10-19(18)29-2)4-3-9-25-16-11-15(30-20(21,22)23)6-7-17(16)27-13-24-12-26-27/h5-8,10-13,25H,3-4,9H2,1-2H3.
What are the key properties of N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline?
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline has a molecular weight of 422.41 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)propyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 155530175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).