1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

C13H13ClFN3O2 — CID 115984150

IUPAC1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1cccc(F)c1Cl
InChIInChI=1S/C13H13ClFN3O2/c1-7(2)12-11(13(19)20)16-17-18(12)6-8-4-3-5-9(15)10(8)14/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKeyPBWDERPIAKWHFY-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.94
Rot. Bonds4

About 1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 115984150) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is 1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID115984150
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Name1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1cccc(F)c1Cl
InChIInChI=1S/C13H13ClFN3O2/c1-7(2)12-11(13(19)20)16-17-18(12)6-8-4-3-5-9(15)10(8)14/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKeyPBWDERPIAKWHFY-UHFFFAOYSA-N
XLogP2.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 65321554
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325155
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 112652512
1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102858558
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298
1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 113455779
1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62061098

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 115984150) is 1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1Cc1cccc(F)c1Cl.
What is the InChIKey of 1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is PBWDERPIAKWHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-7(2)12-11(13(19)20)16-17-18(12)6-8-4-3-5-9(15)10(8)14/h3-5,7H,6H2,1-2H3,(H,19,20).
What are the key properties of 1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 297.72 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 115984150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).