methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate

C8H9F2N3O2 — CID 157030864

IUPACmethyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1CC1CC1(F)F
InChIInChI=1S/C8H9F2N3O2/c1-15-7(14)6-11-4-12-13(6)3-5-2-8(5,9)10/h4-5H,2-3H2,1H3
InChIKeyDTMMGUWZYVKKEV-UHFFFAOYSA-N
MW217.17 g/mol
LogP0.72
Rot. Bonds3

About methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate

methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 157030864) has the molecular formula C8H9F2N3O2 and a molecular weight of 217.17 g/mol. Its IUPAC name is methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID157030864
Molecular FormulaC8H9F2N3O2
Molecular Weight217.17 g/mol
Exact Mass217.07
IUPAC Namemethyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1CC1CC1(F)F
InChIInChI=1S/C8H9F2N3O2/c1-15-7(14)6-11-4-12-13(6)3-5-2-8(5,9)10/h4-5H,2-3H2,1H3
InChIKeyDTMMGUWZYVKKEV-UHFFFAOYSA-N
XLogP0.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-cyclopropyl-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63381651
{3-isopropyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
CID 74241682
Methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717
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
Methyl 1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxylate
CID 124179275
Methyl 1-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-carboxylate
CID 127263099
Methyl 1-(2,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 155071657
Methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate
CID 157030533
Methyl 2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 157030759
2-[(2,2-Difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid
CID 157031101
Ethane;2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid
CID 157031198

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate (CID 157030864) is methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncnn1CC1CC1(F)F.
What is the InChIKey of methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is DTMMGUWZYVKKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2/c1-15-7(14)6-11-4-12-13(6)3-5-2-8(5,9)10/h4-5H,2-3H2,1H3.
What are the key properties of methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 217.17 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 157030864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).