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

C17H13F2N3O2 — CID 27374092

IUPAC(4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCc2ccc(F)cc2)nnn1-c1cccc(F)c1
InChIInChI=1S/C17H13F2N3O2/c1-11-16(17(23)24-10-12-5-7-13(18)8-6-12)20-21-22(11)15-4-2-3-14(19)9-15/h2-9H,10H2,1H3
InChIKeyRBOTWUYNPDSHOD-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.21
Rot. Bonds4

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

(4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 27374092) has the molecular formula C17H13F2N3O2 and a molecular weight of 329.31 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID27374092
Molecular FormulaC17H13F2N3O2
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name(4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCc2ccc(F)cc2)nnn1-c1cccc(F)c1
InChIInChI=1S/C17H13F2N3O2/c1-11-16(17(23)24-10-12-5-7-13(18)8-6-12)20-21-22(11)15-4-2-3-14(19)9-15/h2-9H,10H2,1H3
InChIKeyRBOTWUYNPDSHOD-UHFFFAOYSA-N
XLogP3.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate (CID 27374092) is (4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate is Cc1c(C(=O)OCc2ccc(F)cc2)nnn1-c1cccc(F)c1.
What is the InChIKey of (4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is RBOTWUYNPDSHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O2/c1-11-16(17(23)24-10-12-5-7-13(18)8-6-12)20-21-22(11)15-4-2-3-14(19)9-15/h2-9H,10H2,1H3.
What are the key properties of (4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
(4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 27374092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).