ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate

C13H12F3N3O3 — CID 169399340

IUPACethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OC)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O3/c1-3-22-12(20)11-10(17-19-18-11)7-4-8(13(14,15)16)6-9(5-7)21-2/h4-6H,3H2,1-2H3,(H,17,18,19)
InChIKeySMMVVKDFQSUBQK-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.68
Rot. Bonds4

About ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169399340) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169399340
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Nameethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OC)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O3/c1-3-22-12(20)11-10(17-19-18-11)7-4-8(13(14,15)16)6-9(5-7)21-2/h4-6H,3H2,1-2H3,(H,17,18,19)
InChIKeySMMVVKDFQSUBQK-UHFFFAOYSA-N
XLogP2.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate
CID 169401502
ethyl 5-[3-(difluoromethoxy)-5-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401403
ethyl 5-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carboxylate
CID 169400092
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid
CID 169399771
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate
CID 169401394
ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169400620
ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate
CID 152940282

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate (CID 169399340) is ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(OC)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is SMMVVKDFQSUBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-3-22-12(20)11-10(17-19-18-11)7-4-8(13(14,15)16)6-9(5-7)21-2/h4-6H,3H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 315.25 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-methoxy-5-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).