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

C13H14FN3O2 — CID 56661571

IUPACmethyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C(C)C)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN3O2/c1-8(2)12-15-11(13(18)19-3)16-17(12)10-6-4-9(14)5-7-10/h4-8H,1-3H3
InChIKeyVORJUCKFACOARO-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.32
Rot. Bonds3

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

methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 56661571) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID56661571
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Namemethyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C(C)C)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN3O2/c1-8(2)12-15-11(13(18)19-3)16-17(12)10-6-4-9(14)5-7-10/h4-8H,1-3H3
InChIKeyVORJUCKFACOARO-UHFFFAOYSA-N
XLogP2.32
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate (CID 56661571) is methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C(C)C)n(-c2ccc(F)cc2)n1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is VORJUCKFACOARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-8(2)12-15-11(13(18)19-3)16-17(12)10-6-4-9(14)5-7-10/h4-8H,1-3H3.
What are the key properties of methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate?
methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 56661571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).