N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide

C20H17F3N4O2 — CID 156901622

IUPACN-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide
SMILESC/C=C/c1ccc(-c2nc(NC(=O)c3ccc(OC(F)(F)F)cc3)nn2C)cc1
InChIInChI=1S/C20H17F3N4O2/c1-3-4-13-5-7-14(8-6-13)17-24-19(26-27(17)2)25-18(28)15-9-11-16(12-10-15)29-20(21,22)23/h3-12H,1-2H3,(H,25,26,28)/b4-3+
InChIKeyUIFKTHQZINXJLA-ONEGZZNKSA-N
MW402.38 g/mol
LogP4.67
Rot. Bonds5

About N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide

N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 156901622) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID156901622
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC NameN-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide
SMILESC/C=C/c1ccc(-c2nc(NC(=O)c3ccc(OC(F)(F)F)cc3)nn2C)cc1
InChIInChI=1S/C20H17F3N4O2/c1-3-4-13-5-7-14(8-6-13)17-24-19(26-27(17)2)25-18(28)15-9-11-16(12-10-15)29-20(21,22)23/h3-12H,1-2H3,(H,25,26,28)/b4-3+
InChIKeyUIFKTHQZINXJLA-ONEGZZNKSA-N
XLogP4.67
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(Z)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 153000469
N-[1-ethyl-3-(4-formylphenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide
CID 150929583
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide
CID 177250906
methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate
CID 44818306
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236
2,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19481229
N-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 47045451
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 8534106
N'-[1-methyl-6-[(E)-prop-1-enyl]indazol-3-yl]-4-(trifluoromethoxy)benzenecarboximidamide
CID 142606609
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 122296789

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide (CID 156901622) is N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide is C/C=C/c1ccc(-c2nc(NC(=O)c3ccc(OC(F)(F)F)cc3)nn2C)cc1.
What is the InChIKey of N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is UIFKTHQZINXJLA-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-3-4-13-5-7-14(8-6-13)17-24-19(26-27(17)2)25-18(28)15-9-11-16(12-10-15)29-20(21,22)23/h3-12H,1-2H3,(H,25,26,28)/b4-3+.
What are the key properties of N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide?
N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 402.38 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 156901622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).