2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid

C9H14FN3O2 — CID 84680927

IUPAC2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cnnn1CC(C)(C)F
InChIInChI=1S/C9H14FN3O2/c1-6(8(14)15)7-4-11-12-13(7)5-9(2,3)10/h4,6H,5H2,1-3H3,(H,14,15)
InChIKeyPQOHJWQSAWXWHK-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.21
Rot. Bonds4

About 2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid

2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid (PubChem CID 84680927) has the molecular formula C9H14FN3O2 and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid
PubChem CID84680927
Molecular FormulaC9H14FN3O2
Molecular Weight215.23 g/mol
Exact Mass215.11
IUPAC Name2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cnnn1CC(C)(C)F
InChIInChI=1S/C9H14FN3O2/c1-6(8(14)15)7-4-11-12-13(7)5-9(2,3)10/h4,6H,5H2,1-3H3,(H,14,15)
InChIKeyPQOHJWQSAWXWHK-UHFFFAOYSA-N
XLogP1.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-fluoro-2-methylpropyl)tetrazol-5-yl]propanoic acid
CID 84681641
2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 117167409
1-(3-ethyltriazol-4-yl)-2,2-difluoropropan-1-amine
CID 130715109
1-[5-(1-chloroethyl)triazol-1-yl]propan-2-ol
CID 130567159
2-(3-ethylimidazol-4-yl)propanoic acid
CID 83873746
1-(3-ethyltriazol-4-yl)-3,5,5-trimethylhexan-1-ol
CID 114213613
diethyl 2-(3-propyltriazol-4-yl)propanedioate
CID 114690044
2-[5-(1-bromoethyl)triazol-1-yl]-N-carbamoylacetamide
CID 130567295
2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84696446
3-[1-(2-fluoro-2-methylpropyl)tetrazol-5-yl]propanoic acid
CID 84681639
2-[3-(2-fluoroethyl)imidazol-4-yl]propanoic acid
CID 84660505
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 131601570

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid?
The IUPAC name of 2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid (CID 84680927) is 2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid is CC(C(=O)O)c1cnnn1CC(C)(C)F.
What is the InChIKey of 2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid?
The InChIKey is PQOHJWQSAWXWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O2/c1-6(8(14)15)7-4-11-12-13(7)5-9(2,3)10/h4,6H,5H2,1-3H3,(H,14,15).
What are the key properties of 2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid?
2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid has a molecular weight of 215.23 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluoro-2-methylpropyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 84680927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).