methyl 5-(difluoromethyl)-2H-triazole-4-carboxylate

C5H5F2N3O2 — CID 150150631

IUPACmethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1C(F)F
InChIInChI=1S/C5H5F2N3O2/c1-12-5(11)3-2(4(6)7)8-10-9-3/h4H,1H3,(H,8,9,10)
InChIKeyFFDZYSHRZUGIDA-UHFFFAOYSA-N
MW177.11 g/mol
LogP0.53
Rot. Bonds2

About methyl 5-(difluoromethyl)-2H-triazole-4-carboxylate

methyl 5-(difluoromethyl)-2H-triazole-4-carboxylate (PubChem CID 150150631) has the molecular formula C5H5F2N3O2 and a molecular weight of 177.11 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate
PubChem CID150150631
Molecular FormulaC5H5F2N3O2
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Namemethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1C(F)F
InChIInChI=1S/C5H5F2N3O2/c1-12-5(11)3-2(4(6)7)8-10-9-3/h4H,1H3,(H,8,9,10)
InChIKeyFFDZYSHRZUGIDA-UHFFFAOYSA-N
XLogP0.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-2H-triazole-4-carboxylate (CID 150150631) is methyl 5-(difluoromethyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-2H-triazole-4-carboxylate is COC(=O)c1n[nH]nc1C(F)F.
What is the InChIKey of methyl 5-(difluoromethyl)-2H-triazole-4-carboxylate?
The InChIKey is FFDZYSHRZUGIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O2/c1-12-5(11)3-2(4(6)7)8-10-9-3/h4H,1H3,(H,8,9,10).
What are the key properties of methyl 5-(difluoromethyl)-2H-triazole-4-carboxylate?
methyl 5-(difluoromethyl)-2H-triazole-4-carboxylate has a molecular weight of 177.11 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 150150631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).