N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide

C19H17F3N4O3 — CID 90541414

IUPACN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Oc2ccccc2)c1=O
InChIInChI=1S/C19H17F3N4O3/c1-25-17(19(20,21)22)24-26(18(25)28)12-11-23-16(27)14-9-5-6-10-15(14)29-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,23,27)
InChIKeyBXZOVEVYXGLOLY-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.82
Rot. Bonds6

About N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide

N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide (PubChem CID 90541414) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide
PubChem CID90541414
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Oc2ccccc2)c1=O
InChIInChI=1S/C19H17F3N4O3/c1-25-17(19(20,21)22)24-26(18(25)28)12-11-23-16(27)14-9-5-6-10-15(14)29-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,23,27)
InChIKeyBXZOVEVYXGLOLY-UHFFFAOYSA-N
XLogP2.82
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-2-phenoxybenzamide
CID 1928169
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CID 4151458
2-ethoxy-N-(1,1,1,3,3,3-hexafluoro-2-(phenethylamino)propan-2-yl)benzamide
CID 1241486
2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(5-methyl-2-furyl)ethyl]acetamide
CID 70725205
4-butoxy-N-(2-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)benzamide
CID 71793238
N-{2-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethyl}-9H-xanthene-9-carboxamide
CID 71793261
4-[(4-Fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-YL]-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890570
3-[(Dimethylamino)methyl]-N-methyl-4-[2-(trifluoromethoxy)benzamido]pyrrolidine-1-carboxamide
CID 91910978
N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide
CID 126478389
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-phenoxybenzamide
CID 16265913
2-ethoxy-N-(2-(6-oxopyridazin-1(6H)-yl)ethyl)benzamide
CID 42226697
5-chloro-2-methoxy-N-(2-(4-methyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide?
The IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide (CID 90541414) is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide.
What is the SMILES notation for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide?
The canonical SMILES for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide is Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Oc2ccccc2)c1=O.
What is the InChIKey of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide?
The InChIKey is BXZOVEVYXGLOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c1-25-17(19(20,21)22)24-26(18(25)28)12-11-23-16(27)14-9-5-6-10-15(14)29-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,23,27).
What are the key properties of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide?
N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide has a molecular weight of 406.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-phenoxybenzamide is sourced from PubChem (CID 90541414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).