5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid

C9H11F2N3O3 — CID 107137398

IUPAC5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CCCOC2)c1C(F)F
InChIInChI=1S/C9H11F2N3O3/c10-8(11)7-6(9(15)16)12-13-14(7)5-2-1-3-17-4-5/h5,8H,1-4H2,(H,15,16)
InChIKeyAUGSJXJIHDIFEH-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.27
Rot. Bonds3

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

5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid (PubChem CID 107137398) has the molecular formula C9H11F2N3O3 and a molecular weight of 247.20 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid
PubChem CID107137398
Molecular FormulaC9H11F2N3O3
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC Name5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CCCOC2)c1C(F)F
InChIInChI=1S/C9H11F2N3O3/c10-8(11)7-6(9(15)16)12-13-14(7)5-2-1-3-17-4-5/h5,8H,1-4H2,(H,15,16)
InChIKeyAUGSJXJIHDIFEH-UHFFFAOYSA-N
XLogP1.27
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentyl-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644673
1-cyclopentyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62054360
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid
CID 107137423
5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid
CID 107137404
3-(oxan-3-yl)benzotriazole-5-carboxylic acid
CID 82784419
5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid
CID 63937127
1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644652
5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid
CID 175666826
ethyl 5-(difluoromethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate
CID 102644921
5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
CID 102642654
ethyl 1-(oxan-3-yl)-5-thiophen-2-yltriazole-4-carboxylate
CID 107137401
5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid (CID 107137398) is 5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid is O=C(O)c1nnn(C2CCCOC2)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid?
The InChIKey is AUGSJXJIHDIFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O3/c10-8(11)7-6(9(15)16)12-13-14(7)5-2-1-3-17-4-5/h5,8H,1-4H2,(H,15,16).
What are the key properties of 5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid has a molecular weight of 247.20 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(oxan-3-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 107137398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).