(2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate

C18H16FN3O3 — CID 27374997

IUPAC(2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccccc1-n1nnc(C(=O)OCc2ccccc2F)c1C
InChIInChI=1S/C18H16FN3O3/c1-12-17(18(23)25-11-13-7-3-4-8-14(13)19)20-21-22(12)15-9-5-6-10-16(15)24-2/h3-10H,11H2,1-2H3
InChIKeyAGCYHICNTZPBTB-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.08
Rot. Bonds5

About (2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate

(2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 27374997) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate
PubChem CID27374997
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name(2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1ccccc1-n1nnc(C(=O)OCc2ccccc2F)c1C
InChIInChI=1S/C18H16FN3O3/c1-12-17(18(23)25-11-13-7-3-4-8-14(13)19)20-21-22(12)15-9-5-6-10-16(15)24-2/h3-10H,11H2,1-2H3
InChIKeyAGCYHICNTZPBTB-UHFFFAOYSA-N
XLogP3.08
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methylphenyl)methyl 1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 27375313
[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 27374068
(2-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585439
(2-methoxyphenyl)methyl 1-(2-fluorophenyl)pyrazole-3-carboxylate
CID 78866138
1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82200726
1-(2-fluorophenyl)-N-methoxy-N,5-dimethyltriazole-4-carboxamide
CID 134518690
(2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 42585419
1-(2-methoxyphenyl)-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)triazole-4-carboxamide
CID 6493801
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
1-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671062
1-(2-methoxyphenyl)-5-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)triazole-4-carboxamide
CID 27243357
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate (CID 27374997) is (2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate is COc1ccccc1-n1nnc(C(=O)OCc2ccccc2F)c1C.
What is the InChIKey of (2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is AGCYHICNTZPBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-12-17(18(23)25-11-13-7-3-4-8-14(13)19)20-21-22(12)15-9-5-6-10-16(15)24-2/h3-10H,11H2,1-2H3.
What are the key properties of (2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate?
(2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 341.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 27374997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).