5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid

C8H9F2N3O2 — CID 175864542

IUPAC5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid
SMILESCn1nc(C(=O)O)c(C2CCC2(F)F)n1
InChIInChI=1S/C8H9F2N3O2/c1-13-11-5(6(12-13)7(14)15)4-2-3-8(4,9)10/h4H,2-3H2,1H3,(H,14,15)
InChIKeyIZTSPGGYYQONME-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.03
Rot. Bonds2

About 5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid

5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid (PubChem CID 175864542) has the molecular formula C8H9F2N3O2 and a molecular weight of 217.17 g/mol. Its IUPAC name is 5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid
PubChem CID175864542
Molecular FormulaC8H9F2N3O2
Molecular Weight217.17 g/mol
Exact Mass217.07
IUPAC Name5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid
SMILESCn1nc(C(=O)O)c(C2CCC2(F)F)n1
InChIInChI=1S/C8H9F2N3O2/c1-13-11-5(6(12-13)7(14)15)4-2-3-8(4,9)10/h4H,2-3H2,1H3,(H,14,15)
InChIKeyIZTSPGGYYQONME-UHFFFAOYSA-N
XLogP1.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4,4-difluorocyclohexyl)-2-methyltriazole-4-carboxamide
CID 175584216
(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
CID 118971787
4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid
CID 170913368
5-cyclopropyl-1,4-dimethylpyrazole-3-carboxylic acid
CID 105438703
4-[(4,4-difluoropiperidine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid
CID 166301814
5-(cyclopropanecarbonylamino)-1,4-dimethylpyrazole-3-carboxylic acid
CID 102533847
4-bromo-1-methyl-5-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxylic acid
CID 116858293
4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid
CID 171366923
7-hydroxy-2-methyl-6,7-dihydro-4H-triazolo[4,5-d]pyrimidin-5-one
CID 137186212
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid
CID 155982324
5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid
CID 135371214

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid (CID 175864542) is 5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid is Cn1nc(C(=O)O)c(C2CCC2(F)F)n1.
What is the InChIKey of 5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid?
The InChIKey is IZTSPGGYYQONME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2/c1-13-11-5(6(12-13)7(14)15)4-2-3-8(4,9)10/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid?
5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid has a molecular weight of 217.17 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluorocyclobutyl)-2-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 175864542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).