methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate

C8H11F2N3O2 — CID 165467544

IUPACmethyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1C(C)(C)C(F)F
InChIInChI=1S/C8H11F2N3O2/c1-8(2,7(9)10)5-4(6(14)15-3)11-13-12-5/h7H,1-3H3,(H,11,12,13)
InChIKeyMDZLWHKNIDQBGB-UHFFFAOYSA-N
MW219.19 g/mol
LogP1.13
Rot. Bonds3

About methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate

methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate (PubChem CID 165467544) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate
PubChem CID165467544
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Namemethyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1C(C)(C)C(F)F
InChIInChI=1S/C8H11F2N3O2/c1-8(2,7(9)10)5-4(6(14)15-3)11-13-12-5/h7H,1-3H3,(H,11,12,13)
InChIKeyMDZLWHKNIDQBGB-UHFFFAOYSA-N
XLogP1.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate (CID 165467544) is methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate is COC(=O)c1n[nH]nc1C(C)(C)C(F)F.
What is the InChIKey of methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate?
The InChIKey is MDZLWHKNIDQBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-8(2,7(9)10)5-4(6(14)15-3)11-13-12-5/h7H,1-3H3,(H,11,12,13).
What are the key properties of methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate?
methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate has a molecular weight of 219.19 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165467544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).