5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid

C9H13F2N3O2S — CID 102644716

IUPAC5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid
SMILESCCSCCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H13F2N3O2S/c1-2-17-5-3-4-14-7(8(10)11)6(9(15)16)12-13-14/h8H,2-5H2,1H3,(H,15,16)
InChIKeyYZBBOJWGRLCKOF-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.06
Rot. Bonds7

About 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid

5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid (PubChem CID 102644716) has the molecular formula C9H13F2N3O2S and a molecular weight of 265.28 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid
PubChem CID102644716
Molecular FormulaC9H13F2N3O2S
Molecular Weight265.28 g/mol
Exact Mass265.07
IUPAC Name5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid
SMILESCCSCCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H13F2N3O2S/c1-2-17-5-3-4-14-7(8(10)11)6(9(15)16)12-13-14/h8H,2-5H2,1H3,(H,15,16)
InChIKeyYZBBOJWGRLCKOF-UHFFFAOYSA-N
XLogP2.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid (CID 102644716) is 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid is CCSCCCn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid?
The InChIKey is YZBBOJWGRLCKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2S/c1-2-17-5-3-4-14-7(8(10)11)6(9(15)16)12-13-14/h8H,2-5H2,1H3,(H,15,16).
What are the key properties of 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid has a molecular weight of 265.28 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).