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

C16H17F3N4O2 — CID 137305652

IUPACN-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1nnc(C(C)NC(=O)C(C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H17F3N4O2/c1-8(11-4-6-12(7-5-11)16(17,18)19)14(24)20-9(2)13-15(25)21-10(3)22-23-13/h4-9H,1-3H3,(H,20,24)(H,21,22,25)
InChIKeyDLEBWIQDRJAVEV-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.47
Rot. Bonds4

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

N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 137305652) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID137305652
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC NameN-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1nnc(C(C)NC(=O)C(C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H17F3N4O2/c1-8(11-4-6-12(7-5-11)16(17,18)19)14(24)20-9(2)13-15(25)21-10(3)22-23-13/h4-9H,1-3H3,(H,20,24)(H,21,22,25)
InChIKeyDLEBWIQDRJAVEV-UHFFFAOYSA-N
XLogP2.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide (CID 137305652) is N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide is Cc1nnc(C(C)NC(=O)C(C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is DLEBWIQDRJAVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-8(11-4-6-12(7-5-11)16(17,18)19)14(24)20-9(2)13-15(25)21-10(3)22-23-13/h4-9H,1-3H3,(H,20,24)(H,21,22,25).
What are the key properties of N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide?
N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 354.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 137305652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).