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

C18H13F4N3O2 — CID 42585869

IUPAC[3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCc2cccc(C(F)(F)F)c2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C18H13F4N3O2/c1-11-16(23-24-25(11)15-7-5-14(19)6-8-15)17(26)27-10-12-3-2-4-13(9-12)18(20,21)22/h2-9H,10H2,1H3
InChIKeyHWMGMNQPZYAMJW-UHFFFAOYSA-N
MW379.31 g/mol
LogP4.09
Rot. Bonds4

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

[3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 42585869) has the molecular formula C18H13F4N3O2 and a molecular weight of 379.31 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID42585869
Molecular FormulaC18H13F4N3O2
Molecular Weight379.31 g/mol
Exact Mass379.09
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCc2cccc(C(F)(F)F)c2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C18H13F4N3O2/c1-11-16(23-24-25(11)15-7-5-14(19)6-8-15)17(26)27-10-12-3-2-4-13(9-12)18(20,21)22/h2-9H,10H2,1H3
InChIKeyHWMGMNQPZYAMJW-UHFFFAOYSA-N
XLogP4.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 50763843
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 50764009
(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763836
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
(3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585435
1-(4-fluorophenyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide
CID 55803536
1-(4-chlorophenyl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 46858281
(5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate
CID 166360151
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate (CID 42585869) is [3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate is Cc1c(C(=O)OCc2cccc(C(F)(F)F)c2)nnn1-c1ccc(F)cc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is HWMGMNQPZYAMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O2/c1-11-16(23-24-25(11)15-7-5-14(19)6-8-15)17(26)27-10-12-3-2-4-13(9-12)18(20,21)22/h2-9H,10H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 379.31 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 42585869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).