1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid

C10H13F2N3O2 — CID 102644610

IUPAC1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CCCCC2)c1C(F)F
InChIInChI=1S/C10H13F2N3O2/c11-9(12)8-7(10(16)17)13-14-15(8)6-4-2-1-3-5-6/h6,9H,1-5H2,(H,16,17)
InChIKeyHAOMZYKCTYZQHE-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.42
Rot. Bonds3

About 1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid

1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644610) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is 1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644610
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CCCCC2)c1C(F)F
InChIInChI=1S/C10H13F2N3O2/c11-9(12)8-7(10(16)17)13-14-15(8)6-4-2-1-3-5-6/h6,9H,1-5H2,(H,16,17)
InChIKeyHAOMZYKCTYZQHE-UHFFFAOYSA-N
XLogP2.42
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054204
5-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054895
1-methyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71695482
5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 71757344
1-ethyl-4-methyl-1H-1,2,3-triazole-5-carboxylic acid
CID 82416413
1-(Carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82202441
1-(2,2-difluoroethyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 62055759
3-(Carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 162414391
1-(propan-2-yl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71695480
1-ethyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71695481
1-(2-methoxyethyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71697106
1-cyclopropyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71697247

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644610) is 1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(C2CCCCC2)c1C(F)F.
What is the InChIKey of 1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is HAOMZYKCTYZQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c11-9(12)8-7(10(16)17)13-14-15(8)6-4-2-1-3-5-6/h6,9H,1-5H2,(H,16,17).
What are the key properties of 1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid?
1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).