N-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

C20H23F3N4O2 — CID 135553587

IUPACN-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(NC(=O)C1CCCC(C(F)(F)F)C1)c1nnc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C20H23F3N4O2/c1-2-15(24-18(28)13-9-6-10-14(11-13)20(21,22)23)16-19(29)25-17(27-26-16)12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3,(H,24,28)(H,25,27,29)
InChIKeyBHUFIHSMSBYTKX-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.77
Rot. Bonds5

About N-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 135553587) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID135553587
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC NameN-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(NC(=O)C1CCCC(C(F)(F)F)C1)c1nnc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C20H23F3N4O2/c1-2-15(24-18(28)13-9-6-10-14(11-13)20(21,22)23)16-19(29)25-17(27-26-16)12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3,(H,24,28)(H,25,27,29)
InChIKeyBHUFIHSMSBYTKX-UHFFFAOYSA-N
XLogP3.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 135553587) is N-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is CCC(NC(=O)C1CCCC(C(F)(F)F)C1)c1nnc(-c2ccccc2)[nH]c1=O.
What is the InChIKey of N-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is BHUFIHSMSBYTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-2-15(24-18(28)13-9-6-10-14(11-13)20(21,22)23)16-19(29)25-17(27-26-16)12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3,(H,24,28)(H,25,27,29).
What are the key properties of N-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 135553587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).