[3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate

C19H16F3N3O3 — CID 50763843

IUPAC[3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-n2nnc(C(=O)OCc3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C19H16F3N3O3/c1-12-17(23-24-25(12)15-6-8-16(27-2)9-7-15)18(26)28-11-13-4-3-5-14(10-13)19(20,21)22/h3-10H,11H2,1-2H3
InChIKeyYYYXWYQCTOZDQN-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.96
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate

[3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 50763843) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
PubChem CID50763843
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccc(-n2nnc(C(=O)OCc3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C19H16F3N3O3/c1-12-17(23-24-25(12)15-6-8-16(27-2)9-7-15)18(26)28-11-13-4-3-5-14(10-13)19(20,21)22/h3-10H,11H2,1-2H3
InChIKeyYYYXWYQCTOZDQN-UHFFFAOYSA-N
XLogP3.96
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate (CID 50763843) is [3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate is COc1ccc(-n2nnc(C(=O)OCc3cccc(C(F)(F)F)c3)c2C)cc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is YYYXWYQCTOZDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-12-17(23-24-25(12)15-6-8-16(27-2)9-7-15)18(26)28-11-13-4-3-5-14(10-13)19(20,21)22/h3-10H,11H2,1-2H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 50763843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).