N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide

C22H21F3N4O3 — CID 135868778

IUPACN-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide
SMILESCOc1ccccc1CCNC(=O)CCc1nnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C22H21F3N4O3/c1-32-18-8-3-2-5-14(18)11-12-26-19(30)10-9-17-21(31)27-20(29-28-17)15-6-4-7-16(13-15)22(23,24)25/h2-8,13H,9-12H2,1H3,(H,26,30)(H,27,29,31)
InChIKeyGBEQRHMUPAUDIB-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.15
Rot. Bonds8

About N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide

N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide (PubChem CID 135868778) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide
PubChem CID135868778
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC NameN-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide
SMILESCOc1ccccc1CCNC(=O)CCc1nnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C22H21F3N4O3/c1-32-18-8-3-2-5-14(18)11-12-26-19(30)10-9-17-21(31)27-20(29-28-17)15-6-4-7-16(13-15)22(23,24)25/h2-8,13H,9-12H2,1H3,(H,26,30)(H,27,29,31)
InChIKeyGBEQRHMUPAUDIB-UHFFFAOYSA-N
XLogP3.15
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135868306
3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868952
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 135868572
N-methyl-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-propan-2-ylpropanamide
CID 135872214
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135859459
3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135872439
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 135868573
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135872454
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135859131
3-[5-oxo-3-(3-propoxyphenyl)-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868485
N-(cyclopropylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859645
N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135872279

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide?
The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide (CID 135868778) is N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide is COc1ccccc1CCNC(=O)CCc1nnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide?
The InChIKey is GBEQRHMUPAUDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-32-18-8-3-2-5-14(18)11-12-26-19(30)10-9-17-21(31)27-20(29-28-17)15-6-4-7-16(13-15)22(23,24)25/h2-8,13H,9-12H2,1H3,(H,26,30)(H,27,29,31).
What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide?
N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide has a molecular weight of 446.43 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide is sourced from PubChem (CID 135868778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).