N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide

C20H13F3N4O4 — CID 175703550

IUPACN-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide
SMILESO=Cc1ccccc1-c1nc(NC(=O)C2C=CO2)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H13F3N4O4/c21-20(22,23)31-14-7-5-13(6-8-14)27-19(25-18(29)16-9-10-30-16)24-17(26-27)15-4-2-1-3-12(15)11-28/h1-11,16H,(H,24,25,26,29)
InChIKeySEXQWZWXCPGGRF-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.50
Rot. Bonds6

About N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide

N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide (PubChem CID 175703550) has the molecular formula C20H13F3N4O4 and a molecular weight of 430.34 g/mol. Its IUPAC name is N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide
PubChem CID175703550
Molecular FormulaC20H13F3N4O4
Molecular Weight430.34 g/mol
Exact Mass430.09
IUPAC NameN-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide
SMILESO=Cc1ccccc1-c1nc(NC(=O)C2C=CO2)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H13F3N4O4/c21-20(22,23)31-14-7-5-13(6-8-14)27-19(25-18(29)16-9-10-30-16)24-17(26-27)15-4-2-1-3-12(15)11-28/h1-11,16H,(H,24,25,26,29)
InChIKeySEXQWZWXCPGGRF-UHFFFAOYSA-N
XLogP3.50
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
CID 163216367
2-methyl-N-[5-(6-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
CID 146650024
N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide
CID 146649994
N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide
CID 167211442
N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide
CID 161369300
[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 167212236
5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 163216385
2-[4-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde
CID 118819959
(E)-4-oxo-4-phenyl-N-[4-(trifluoromethoxy)phenyl]but-2-enamide
CID 19972048
5-(4-methylphenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 167211731
4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
CID 157023084
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide?
The IUPAC name of N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide (CID 175703550) is N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide.
What is the SMILES notation for N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide?
The canonical SMILES for N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide is O=Cc1ccccc1-c1nc(NC(=O)C2C=CO2)n(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide?
The InChIKey is SEXQWZWXCPGGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O4/c21-20(22,23)31-14-7-5-13(6-8-14)27-19(25-18(29)16-9-10-30-16)24-17(26-27)15-4-2-1-3-12(15)11-28/h1-11,16H,(H,24,25,26,29).
What are the key properties of N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide?
N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide has a molecular weight of 430.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2H-oxete-2-carboxamide is sourced from PubChem (CID 175703550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).