5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid

C11H17F2N3O2 — CID 102644433

IUPAC5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid
SMILESCCCCCCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C11H17F2N3O2/c1-2-3-4-5-6-7-16-9(10(12)13)8(11(17)18)14-15-16/h10H,2-7H2,1H3,(H,17,18)
InChIKeyPVNHHZKVLKAJEW-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.88
Rot. Bonds8

About 5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid

5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid (PubChem CID 102644433) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid
PubChem CID102644433
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid
SMILESCCCCCCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C11H17F2N3O2/c1-2-3-4-5-6-7-16-9(10(12)13)8(11(17)18)14-15-16/h10H,2-7H2,1H3,(H,17,18)
InChIKeyPVNHHZKVLKAJEW-UHFFFAOYSA-N
XLogP2.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 1201471
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

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid (CID 102644433) is 5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid is CCCCCCCn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid?
The InChIKey is PVNHHZKVLKAJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-2-3-4-5-6-7-16-9(10(12)13)8(11(17)18)14-15-16/h10H,2-7H2,1H3,(H,17,18).
What are the key properties of 5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid?
5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid has a molecular weight of 261.27 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-heptyltriazole-4-carboxylic acid is sourced from PubChem (CID 102644433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).