methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate

C7H8F3N3O2 — CID 175397109

IUPACmethyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1C(CF)C(F)F
InChIInChI=1S/C7H8F3N3O2/c1-15-7(14)6-11-3-12-13(6)4(2-8)5(9)10/h3-5H,2H2,1H3
InChIKeyRNDCYDFDEGGIBV-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.84
Rot. Bonds4

About methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate

methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 175397109) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate
PubChem CID175397109
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Namemethyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1C(CF)C(F)F
InChIInChI=1S/C7H8F3N3O2/c1-15-7(14)6-11-3-12-13(6)4(2-8)5(9)10/h3-5H,2H2,1H3
InChIKeyRNDCYDFDEGGIBV-UHFFFAOYSA-N
XLogP0.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate (CID 175397109) is methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncnn1C(CF)C(F)F.
What is the InChIKey of methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is RNDCYDFDEGGIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-15-7(14)6-11-3-12-13(6)4(2-8)5(9)10/h3-5H,2H2,1H3.
What are the key properties of methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate?
methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 223.15 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 175397109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).