ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate

C13H12F3N3O3 — CID 12009101

IUPACethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(OC)cc2)c1C(F)(F)F
InChIInChI=1S/C13H12F3N3O3/c1-3-22-12(20)10-11(13(14,15)16)19(18-17-10)8-4-6-9(21-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyCCKDBYSYZMKKFT-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.47
Rot. Bonds4

About ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 12009101) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID12009101
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Nameethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(OC)cc2)c1C(F)(F)F
InChIInChI=1S/C13H12F3N3O3/c1-3-22-12(20)10-11(13(14,15)16)19(18-17-10)8-4-6-9(21-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyCCKDBYSYZMKKFT-UHFFFAOYSA-N
XLogP2.47
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate (CID 12009101) is ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(OC)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is CCKDBYSYZMKKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-3-22-12(20)10-11(13(14,15)16)19(18-17-10)8-4-6-9(21-2)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 315.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 12009101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).