ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate

C7H9F3N3O2P — CID 155020220

IUPACethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1PC
InChIInChI=1S/C7H9F3N3O2P/c1-3-15-6(14)4-5(7(8,9)10)11-12-13(4)16-2/h16H,3H2,1-2H3
InChIKeyBLEFWCBABCMDPT-UHFFFAOYSA-N
MW255.14 g/mol
LogP1.54
Rot. Bonds3

About ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 155020220) has the molecular formula C7H9F3N3O2P and a molecular weight of 255.14 g/mol. Its IUPAC name is ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID155020220
Molecular FormulaC7H9F3N3O2P
Molecular Weight255.14 g/mol
Exact Mass255.04
IUPAC Nameethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1PC
InChIInChI=1S/C7H9F3N3O2P/c1-3-15-6(14)4-5(7(8,9)10)11-12-13(4)16-2/h16H,3H2,1-2H3
InChIKeyBLEFWCBABCMDPT-UHFFFAOYSA-N
XLogP1.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate 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

ethyl 3-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 165140559
4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid
CID 162414875
ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 125041878
ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 162414876
ethyl 3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylate
CID 86657667
ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate
CID 125453739
ethyl 6-bromo-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 75365536
ethyl 3,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate
CID 118183327
ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
CID 10336213
ethyl 5-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133096834
diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate
CID 101341285
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate (CID 155020220) is ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)nnn1PC.
What is the InChIKey of ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is BLEFWCBABCMDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N3O2P/c1-3-15-6(14)4-5(7(8,9)10)11-12-13(4)16-2/h16H,3H2,1-2H3.
What are the key properties of ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 255.14 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 155020220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).