5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid

C9H7F2N3O2S — CID 102644667

IUPAC5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccs2)c1C(F)F
InChIInChI=1S/C9H7F2N3O2S/c10-8(11)7-6(9(15)16)12-13-14(7)4-5-2-1-3-17-5/h1-3,8H,4H2,(H,15,16)
InChIKeyNBHPOVMFULJIJK-UHFFFAOYSA-N
MW259.24 g/mol
LogP2.02
Rot. Bonds4

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

5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (PubChem CID 102644667) has the molecular formula C9H7F2N3O2S and a molecular weight of 259.24 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
PubChem CID102644667
Molecular FormulaC9H7F2N3O2S
Molecular Weight259.24 g/mol
Exact Mass259.02
IUPAC Name5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccs2)c1C(F)F
InChIInChI=1S/C9H7F2N3O2S/c10-8(11)7-6(9(15)16)12-13-14(7)4-5-2-1-3-17-5/h1-3,8H,4H2,(H,15,16)
InChIKeyNBHPOVMFULJIJK-UHFFFAOYSA-N
XLogP2.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (CID 102644667) is 5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2cccs2)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is NBHPOVMFULJIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2S/c10-8(11)7-6(9(15)16)12-13-14(7)4-5-2-1-3-17-5/h1-3,8H,4H2,(H,15,16).
What are the key properties of 5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 259.24 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).