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

C11H10FN3O2 — CID 94068963

IUPACmethyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2cccc(F)c2)c1C
InChIInChI=1S/C11H10FN3O2/c1-7-10(11(16)17-2)13-14-15(7)9-5-3-4-8(12)6-9/h3-6H,1-2H3
InChIKeyFANJPIMGGDXSCI-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.50
Rot. Bonds2

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

methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 94068963) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID94068963
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Namemethyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2cccc(F)c2)c1C
InChIInChI=1S/C11H10FN3O2/c1-7-10(11(16)17-2)13-14-15(7)9-5-3-4-8(12)6-9/h3-6H,1-2H3
InChIKeyFANJPIMGGDXSCI-UHFFFAOYSA-N
XLogP1.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
CID 94068957
methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate
CID 94068964
(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 50764009
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 57337677
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
N-[2-(3-fluorophenyl)cyclopropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 71884217
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407
1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 94940465
methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
CID 15944111

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate (CID 94068963) is methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate is COC(=O)c1nnn(-c2cccc(F)c2)c1C.
What is the InChIKey of methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is FANJPIMGGDXSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-7-10(11(16)17-2)13-14-15(7)9-5-3-4-8(12)6-9/h3-6H,1-2H3.
What are the key properties of methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 235.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 94068963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).