methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate

C12H12FN3O3 — CID 94068970

IUPACmethyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1-c1ccc(F)cc1
InChIInChI=1S/C12H12FN3O3/c1-18-7-10-11(12(17)19-2)14-15-16(10)9-5-3-8(13)4-6-9/h3-6H,7H2,1-2H3
InChIKeyHVOZUHNGHSATOC-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.34
Rot. Bonds4

About methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate

methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate (PubChem CID 94068970) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate
PubChem CID94068970
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Namemethyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1-c1ccc(F)cc1
InChIInChI=1S/C12H12FN3O3/c1-18-7-10-11(12(17)19-2)14-15-16(10)9-5-3-8(13)4-6-9/h3-6H,7H2,1-2H3
InChIKeyHVOZUHNGHSATOC-UHFFFAOYSA-N
XLogP1.34
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-ethyl-1-(4-fluorophenyl)triazole-4-carboxylate
CID 94068968
1-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxamide
CID 17014875
methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate
CID 94068964
5-(methoxymethyl)-1-(4-methylphenyl)-N-propan-2-yltriazole-4-carboxamide
CID 16651675
methyl 5-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyrazine-2-carboxylate
CID 67498031
N-(2-fluorophenyl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 16651616
5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 53366312
1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 82201327
N-benzyl-5-(methoxymethyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 16651847
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963
methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate
CID 24754674

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate (CID 94068970) is methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate is COCc1c(C(=O)OC)nnn1-c1ccc(F)cc1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate?
The InChIKey is HVOZUHNGHSATOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-18-7-10-11(12(17)19-2)14-15-16(10)9-5-3-8(13)4-6-9/h3-6H,7H2,1-2H3.
What are the key properties of methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate?
methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate has a molecular weight of 265.24 g/mol, XLogP of 1.34, 4 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-(methoxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 94068970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).