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

C18H16FN3O3 — CID 42585712

IUPAC(3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1cccc(COC(=O)c2nnn(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C18H16FN3O3/c1-12-17(20-21-22(12)15-8-6-14(19)7-9-15)18(23)25-11-13-4-3-5-16(10-13)24-2/h3-10H,11H2,1-2H3
InChIKeyZKEBVICEIVFZEO-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.08
Rot. Bonds5

About (3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate

(3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 42585712) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID42585712
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name(3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCOc1cccc(COC(=O)c2nnn(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C18H16FN3O3/c1-12-17(20-21-22(12)15-8-6-14(19)7-9-15)18(23)25-11-13-4-3-5-16(10-13)24-2/h3-10H,11H2,1-2H3
InChIKeyZKEBVICEIVFZEO-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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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate (CID 42585712) is (3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate is COc1cccc(COC(=O)c2nnn(-c3ccc(F)cc3)c2C)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is ZKEBVICEIVFZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-12-17(20-21-22(12)15-8-6-14(19)7-9-15)18(23)25-11-13-4-3-5-16(10-13)24-2/h3-10H,11H2,1-2H3.
What are the key properties of (3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate?
(3-methoxyphenyl)methyl 1-(4-fluorophenyl)-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 (3-methoxyphenyl)methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 42585712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).