5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid

C7H9F2N3O2S — CID 102644648

IUPAC5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
SMILESCSCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C7H9F2N3O2S/c1-15-3-2-12-5(6(8)9)4(7(13)14)10-11-12/h6H,2-3H2,1H3,(H,13,14)
InChIKeyXSNUPAFGJDCPKH-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.28
Rot. Bonds5

About 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid

5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid (PubChem CID 102644648) has the molecular formula C7H9F2N3O2S and a molecular weight of 237.23 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
PubChem CID102644648
Molecular FormulaC7H9F2N3O2S
Molecular Weight237.23 g/mol
Exact Mass237.04
IUPAC Name5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
SMILESCSCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C7H9F2N3O2S/c1-15-3-2-12-5(6(8)9)4(7(13)14)10-11-12/h6H,2-3H2,1H3,(H,13,14)
InChIKeyXSNUPAFGJDCPKH-UHFFFAOYSA-N
XLogP1.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid (CID 102644648) is 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid is CSCCn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid?
The InChIKey is XSNUPAFGJDCPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2S/c1-15-3-2-12-5(6(8)9)4(7(13)14)10-11-12/h6H,2-3H2,1H3,(H,13,14).
What are the key properties of 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid has a molecular weight of 237.23 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).