5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid

C10H16FN3O2 — CID 81113090

IUPAC5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CCCF
InChIInChI=1S/C10H16FN3O2/c1-10(2,3)8-7(9(15)16)12-13-14(8)6-4-5-11/h4-6H2,1-3H3,(H,15,16)
InChIKeyVDRFXIIIRTTZCE-UHFFFAOYSA-N
MW229.25 g/mol
LogP1.63
Rot. Bonds4

About 5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid

5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid (PubChem CID 81113090) has the molecular formula C10H16FN3O2 and a molecular weight of 229.25 g/mol. Its IUPAC name is 5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid
PubChem CID81113090
Molecular FormulaC10H16FN3O2
Molecular Weight229.25 g/mol
Exact Mass229.12
IUPAC Name5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CCCF
InChIInChI=1S/C10H16FN3O2/c1-10(2,3)8-7(9(15)16)12-13-14(8)6-4-5-11/h4-6H2,1-3H3,(H,15,16)
InChIKeyVDRFXIIIRTTZCE-UHFFFAOYSA-N
XLogP1.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid (CID 81113090) is 5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1CCCF.
What is the InChIKey of 5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid?
The InChIKey is VDRFXIIIRTTZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN3O2/c1-10(2,3)8-7(9(15)16)12-13-14(8)6-4-5-11/h4-6H2,1-3H3,(H,15,16).
What are the key properties of 5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid has a molecular weight of 229.25 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3-fluoropropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 81113090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).