N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide

C11H9F3N4O2 — CID 104818343

IUPACN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide
SMILESCCOc1n[nH]c(NC(=O)c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C11H9F3N4O2/c1-2-20-11-16-10(17-18-11)15-9(19)5-3-4-6(12)8(14)7(5)13/h3-4H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeySQOGPXUURHHHRI-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.87
Rot. Bonds4

About N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide (PubChem CID 104818343) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide
PubChem CID104818343
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide
SMILESCCOc1n[nH]c(NC(=O)c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C11H9F3N4O2/c1-2-20-11-16-10(17-18-11)15-9(19)5-3-4-6(12)8(14)7(5)13/h3-4H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeySQOGPXUURHHHRI-UHFFFAOYSA-N
XLogP1.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methoxybenzamide
CID 104818012
3-(difluoromethyl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzamide
CID 138024221
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
CID 104818159
2,3-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817090
2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide
CID 104818354
4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide
CID 104818136
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methoxypyridine-4-carboxamide
CID 105064012
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817083
6-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)pyridazine-3-carboxamide
CID 114037244
1-(2,2-difluoroethyl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)pyrrole-2-carboxamide
CID 114609996
4,5-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1-methylpyrrole-2-carboxamide
CID 104817061
1-(4-chlorophenyl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
CID 104818238

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide?
The IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide (CID 104818343) is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide?
The canonical SMILES for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide is CCOc1n[nH]c(NC(=O)c2ccc(F)c(F)c2F)n1.
What is the InChIKey of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide?
The InChIKey is SQOGPXUURHHHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c1-2-20-11-16-10(17-18-11)15-9(19)5-3-4-6(12)8(14)7(5)13/h3-4H,2H2,1H3,(H2,15,16,17,18,19).
What are the key properties of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide?
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide has a molecular weight of 286.21 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide is sourced from PubChem (CID 104818343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).