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

C8H11F2N3O2 — CID 157031200

IUPACmethyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1CCC(C)(F)F
InChIInChI=1S/C8H11F2N3O2/c1-8(9,10)3-4-13-6(7(14)15-2)11-5-12-13/h5H,3-4H2,1-2H3
InChIKeyMCJLJZKFMXFOBE-UHFFFAOYSA-N
MW219.19 g/mol
LogP1.11
Rot. Bonds4

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

methyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate (PubChem CID 157031200) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is methyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate
PubChem CID157031200
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Namemethyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1CCC(C)(F)F
InChIInChI=1S/C8H11F2N3O2/c1-8(9,10)3-4-13-6(7(14)15-2)11-5-12-13/h5H,3-4H2,1-2H3
InChIKeyMCJLJZKFMXFOBE-UHFFFAOYSA-N
XLogP1.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
Methyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568519
Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate
CID 19778899
methyl 1-(2-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 78955701
Ethyl 1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 19778898
2-Propyl-1,2,4-triazole-3-carboxylic acid
CID 89474935
Methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717
1-(3,3,3-Trifluoropropyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 83820547
1-(3-fluoropropyl)-1H-1,2,4-Triazole-5-carboxylic acid
CID 84654544
2-(2,2-Difluoropropyl)-1,2,4-triazole-3-carboxylic acid
CID 84662994
2-(3,3-Difluorobutyl)-1,2,4-triazole-3-carboxylic acid
CID 84672883
Ethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
CID 87299947

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate (CID 157031200) is methyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncnn1CCC(C)(F)F.
What is the InChIKey of methyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is MCJLJZKFMXFOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-8(9,10)3-4-13-6(7(14)15-2)11-5-12-13/h5H,3-4H2,1-2H3.
What are the key properties of methyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate?
methyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 219.19 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-difluorobutyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 157031200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).