1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid

C13H14FN3O2 — CID 43325114

IUPAC1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1cc(F)ccc1-n1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C13H14FN3O2/c1-7(2)12-11(13(18)19)15-16-17(12)10-5-4-9(14)6-8(10)3/h4-7H,1-3H3,(H,18,19)
InChIKeyJBWSADFDNPPXIA-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.54
Rot. Bonds3

About 1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 43325114) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID43325114
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1cc(F)ccc1-n1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C13H14FN3O2/c1-7(2)12-11(13(18)19)15-16-17(12)10-5-4-9(14)6-8(10)3/h4-7H,1-3H3,(H,18,19)
InChIKeyJBWSADFDNPPXIA-UHFFFAOYSA-N
XLogP2.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 43325114) is 1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid is Cc1cc(F)ccc1-n1nnc(C(=O)O)c1C(C)C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is JBWSADFDNPPXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-7(2)12-11(13(18)19)15-16-17(12)10-5-4-9(14)6-8(10)3/h4-7H,1-3H3,(H,18,19).
What are the key properties of 1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 43325114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).