methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate

C7H8F3N3O2 — CID 78955717

IUPACmethyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCC(F)(F)F)n1
InChIInChI=1S/C7H8F3N3O2/c1-15-6(14)5-11-4-13(12-5)3-2-7(8,9)10/h4H,2-3H2,1H3
InChIKeyLRVUDMMULDQJOE-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.02
Rot. Bonds3

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

methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate (PubChem CID 78955717) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
PubChem CID78955717
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Namemethyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCC(F)(F)F)n1
InChIInChI=1S/C7H8F3N3O2/c1-15-6(14)5-11-4-13(12-5)3-2-7(8,9)10/h4H,2-3H2,1H3
InChIKeyLRVUDMMULDQJOE-UHFFFAOYSA-N
XLogP1.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate
CID 115622681
methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 166457080
methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate
CID 78925123
methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate
CID 106453908
methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925160
methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate
CID 78925163
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide
CID 159733683
methyl 1-fluoro-1,2,4-triazole-3-carboxylate
CID 143899589
methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate
CID 112549863

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate (CID 78955717) is methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CCC(F)(F)F)n1.
What is the InChIKey of methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is LRVUDMMULDQJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-15-6(14)5-11-4-13(12-5)3-2-7(8,9)10/h4H,2-3H2,1H3.
What are the key properties of methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 223.15 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78955717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).