1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid

C10H7ClFN3O2 — CID 43142070

IUPAC1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H7ClFN3O2/c1-5-9(10(16)17)13-14-15(5)6-2-3-8(12)7(11)4-6/h2-4H,1H3,(H,16,17)
InChIKeyNYUSHQHVBYUPLX-UHFFFAOYSA-N
MW255.64 g/mol
LogP2.07
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid

1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 43142070) has the molecular formula C10H7ClFN3O2 and a molecular weight of 255.64 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid
PubChem CID43142070
Molecular FormulaC10H7ClFN3O2
Molecular Weight255.64 g/mol
Exact Mass255.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H7ClFN3O2/c1-5-9(10(16)17)13-14-15(5)6-2-3-8(12)7(11)4-6/h2-4H,1H3,(H,16,17)
InChIKeyNYUSHQHVBYUPLX-UHFFFAOYSA-N
XLogP2.07
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.64
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid (CID 43142070) is 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is NYUSHQHVBYUPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O2/c1-5-9(10(16)17)13-14-15(5)6-2-3-8(12)7(11)4-6/h2-4H,1H3,(H,16,17).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 255.64 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 43142070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).