methyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate

C12H10F3N3O3 — CID 82200578

IUPACmethyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nnc(CO)c2C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O3/c1-21-11(20)7-3-2-4-8(5-7)18-10(12(13,14)15)9(6-19)16-17-18/h2-5,19H,6H2,1H3
InChIKeySWSBKRKJCCESSD-UHFFFAOYSA-N
MW301.22 g/mol
LogP1.57
Rot. Bonds3

About methyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate

methyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate (PubChem CID 82200578) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is methyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate
PubChem CID82200578
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Namemethyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nnc(CO)c2C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O3/c1-21-11(20)7-3-2-4-8(5-7)18-10(12(13,14)15)9(6-19)16-17-18/h2-5,19H,6H2,1H3
InChIKeySWSBKRKJCCESSD-UHFFFAOYSA-N
XLogP1.57
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate (CID 82200578) is methyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate is COC(=O)c1cccc(-n2nnc(CO)c2C(F)(F)F)c1.
What is the InChIKey of methyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate?
The InChIKey is SWSBKRKJCCESSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c1-21-11(20)7-3-2-4-8(5-7)18-10(12(13,14)15)9(6-19)16-17-18/h2-5,19H,6H2,1H3.
What are the key properties of methyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate?
methyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate has a molecular weight of 301.22 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoate is sourced from PubChem (CID 82200578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).