methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate

C14H10FN3O3 — CID 56668425

IUPACmethyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccoc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C14H10FN3O3/c1-20-14(19)12-16-13(9-6-7-21-8-9)18(17-12)11-4-2-10(15)3-5-11/h2-8H,1H3
InChIKeyPUSHMFSAEPEQSR-UHFFFAOYSA-N
MW287.25 g/mol
LogP2.45
Rot. Bonds3

About methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate

methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 56668425) has the molecular formula C14H10FN3O3 and a molecular weight of 287.25 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate
PubChem CID56668425
Molecular FormulaC14H10FN3O3
Molecular Weight287.25 g/mol
Exact Mass287.07
IUPAC Namemethyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccoc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C14H10FN3O3/c1-20-14(19)12-16-13(9-6-7-21-8-9)18(17-12)11-4-2-10(15)3-5-11/h2-8H,1H3
InChIKeyPUSHMFSAEPEQSR-UHFFFAOYSA-N
XLogP2.45
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate (CID 56668425) is methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(-c2ccoc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is PUSHMFSAEPEQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3/c1-20-14(19)12-16-13(9-6-7-21-8-9)18(17-12)11-4-2-10(15)3-5-11/h2-8H,1H3.
What are the key properties of methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate?
methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 287.25 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-5-(furan-3-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 56668425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).