1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid

C12H12FN3O2 — CID 43325066

IUPAC1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1cccc(F)c1
InChIInChI=1S/C12H12FN3O2/c1-7(2)11-10(12(17)18)14-15-16(11)9-5-3-4-8(13)6-9/h3-7H,1-2H3,(H,17,18)
InChIKeyHDKRLRGCRIHGHJ-UHFFFAOYSA-N
MW249.25 g/mol
LogP2.23
Rot. Bonds3

About 1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 43325066) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID43325066
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1cccc(F)c1
InChIInChI=1S/C12H12FN3O2/c1-7(2)11-10(12(17)18)14-15-16(11)9-5-3-4-8(13)6-9/h3-7H,1-2H3,(H,17,18)
InChIKeyHDKRLRGCRIHGHJ-UHFFFAOYSA-N
XLogP2.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 43325066) is 1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1-c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is HDKRLRGCRIHGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-7(2)11-10(12(17)18)14-15-16(11)9-5-3-4-8(13)6-9/h3-7H,1-2H3,(H,17,18).
What are the key properties of 1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 249.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 43325066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).