N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide

C12H11F3N4O2 — CID 64546842

IUPACN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCCc1ncn[nH]1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)21-9-3-1-8(2-4-9)11(20)16-6-5-10-17-7-18-19-10/h1-4,7H,5-6H2,(H,16,20)(H,17,18,19)
InChIKeyXYASEPVBIHNSOM-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.68
Rot. Bonds5

About N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide (PubChem CID 64546842) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
PubChem CID64546842
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCCc1ncn[nH]1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)21-9-3-1-8(2-4-9)11(20)16-6-5-10-17-7-18-19-10/h1-4,7H,5-6H2,(H,16,20)(H,17,18,19)
InChIKeyXYASEPVBIHNSOM-UHFFFAOYSA-N
XLogP1.68
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-prop-2-enoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64546203
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 64547392
4-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64523789
4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64547578
3-hydroxy-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64548149
tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate
CID 125130901
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 64548302
4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64531614
4-tert-butyl-N-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzamide
CID 122142700
6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]naphthalene-2-carboxamide
CID 115283343
N-(2-pyridin-3-ylethyl)-4-(trifluoromethoxy)benzamide
CID 39559682
3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103725336

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide (CID 64546842) is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide is O=C(NCCc1ncn[nH]1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is XYASEPVBIHNSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c13-12(14,15)21-9-3-1-8(2-4-9)11(20)16-6-5-10-17-7-18-19-10/h1-4,7H,5-6H2,(H,16,20)(H,17,18,19).
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide?
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 300.24 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 64546842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).