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

C7H7F2N3O2 — CID 157031101

IUPAC2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1CC1CC1(F)F
InChIInChI=1S/C7H7F2N3O2/c8-7(9)1-4(7)2-12-5(6(13)14)10-3-11-12/h3-4H,1-2H2,(H,13,14)
InChIKeyZBFNSQGNCFQMPF-UHFFFAOYSA-N
MW203.15 g/mol
LogP0.63
Rot. Bonds3

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

2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 157031101) has the molecular formula C7H7F2N3O2 and a molecular weight of 203.15 g/mol. Its IUPAC name is 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid
PubChem CID157031101
Molecular FormulaC7H7F2N3O2
Molecular Weight203.15 g/mol
Exact Mass203.05
IUPAC Name2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1CC1CC1(F)F
InChIInChI=1S/C7H7F2N3O2/c8-7(9)1-4(7)2-12-5(6(13)14)10-3-11-12/h3-4H,1-2H2,(H,13,14)
InChIKeyZBFNSQGNCFQMPF-UHFFFAOYSA-N
XLogP0.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.15
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]acetic acid
CID 84034029
2-Propyl-1,2,4-triazole-3-carboxylic acid
CID 89474935
2-[3-(Trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid
CID 54217421
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-ethyl-1H-1,2,4-triazole-5-carboxylic acid
CID 84648600
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
2-[3-(Difluoromethyl)-1,2,4-triazol-1-yl]acetic acid
CID 121485679
1-[[3-(Trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxylic acid
CID 124179256
Methyl 1-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-carboxylate
CID 127263099

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid (CID 157031101) is 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncnn1CC1CC1(F)F.
What is the InChIKey of 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid?
The InChIKey is ZBFNSQGNCFQMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O2/c8-7(9)1-4(7)2-12-5(6(13)14)10-3-11-12/h3-4H,1-2H2,(H,13,14).
What are the key properties of 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid?
2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid has a molecular weight of 203.15 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluorocyclopropyl)methyl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 157031101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).